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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H109-69291927/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H109-69291927/inputs/seq.fa: 2 curr_seq: _AUCUCUUUUCCUUUCUCUUCC_ curr_seq: _GGAAGAGAAAGGAAAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUUUCCUUUCUCUUCC chainId: B, chainSeq: GGAAGAGAAAGGAAAAGAGAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 656.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385723 (E_RNA) where: Base-Base interactions energy: -2.246 where: short stacking energy: -2.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -377.128739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.128739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.763170 (E_RNA) where: Base-Base interactions energy: -284.321 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.233 local terms energy: -102.078594 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -374.705809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.705809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368464 (E_RNA) where: Base-Base interactions energy: -274.876 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.358 local terms energy: -108.490422 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -334.596148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.596148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.346400 (E_RNA) where: Base-Base interactions energy: -246.504 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.199 local terms energy: -98.643505 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -333.220811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.220811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661401 (E_RNA) where: Base-Base interactions energy: -249.934 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.200 local terms energy: -103.555534 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -311.191196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.191196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.891057 (E_RNA) where: Base-Base interactions energy: -230.489 where: short stacking energy: -70.676 Base-Backbone interact. energy: -0.038 local terms energy: -90.364065 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 9.700 (S_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: -265.309493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.309493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.856185 (E_RNA) where: Base-Base interactions energy: -163.584 where: short stacking energy: -65.301 Base-Backbone interact. energy: -0.737 local terms energy: -117.109936 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 15.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -339.126736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.126736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.201964 (E_RNA) where: Base-Base interactions energy: -236.162 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.482 local terms energy: -112.557794 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 10.075 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -389.819524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.819524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.711796 (E_RNA) where: Base-Base interactions energy: -292.233 where: short stacking energy: -101.853 Base-Backbone interact. energy: -0.170 local terms energy: -107.308968 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -272.014751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.014751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.008076 (E_RNA) where: Base-Base interactions energy: -195.914 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.055 local terms energy: -93.310750 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 16.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -304.212864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.212864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202018 (E_RNA) where: Base-Base interactions energy: -227.326 where: short stacking energy: -75.187 Base-Backbone interact. energy: -0.974 local terms energy: -90.896890 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 12.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -416.218712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.218712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.602429 (E_RNA) where: Base-Base interactions energy: -302.815 where: short stacking energy: -107.830 Base-Backbone interact. energy: 2.865 local terms energy: -127.652509 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 11.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -370.210366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.210366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.654787 (E_RNA) where: Base-Base interactions energy: -270.177 where: short stacking energy: -100.722 Base-Backbone interact. energy: 0.241 local terms energy: -110.717953 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -395.652409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.652409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.623799 (E_RNA) where: Base-Base interactions energy: -278.146 where: short stacking energy: -98.465 Base-Backbone interact. energy: -0.185 local terms energy: -124.187742 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -371.934043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.934043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.618454 (E_RNA) where: Base-Base interactions energy: -279.231 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.109 local terms energy: -106.583863 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 12.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -348.187195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.187195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.998622 (E_RNA) where: Base-Base interactions energy: -260.017 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.347 local terms energy: -94.634007 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -4.167 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -373.426974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.426974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.623486 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.384 local terms energy: -116.434505 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 11.197 (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: 3 Temperature: 1.200000 Total energy: -340.826388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.826388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.664177 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -83.949 Base-Backbone interact. energy: -0.137 local terms energy: -110.009779 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 10.838 (S_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: 3 Temperature: 1.250000 Total energy: -406.695240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.695240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.442502 (E_RNA) where: Base-Base interactions energy: -296.581 where: short stacking energy: -97.469 Base-Backbone interact. energy: -0.073 local terms energy: -113.787878 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -280.949703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.949703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.334499 (E_RNA) where: Base-Base interactions energy: -202.608 where: short stacking energy: -71.622 Base-Backbone interact. energy: -1.109 local terms energy: -97.617915 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: 3.301 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 20.385 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -356.847599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.847599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.553080 (E_RNA) where: Base-Base interactions energy: -267.493 where: short stacking energy: -91.406 Base-Backbone interact. energy: -1.313 local terms energy: -96.747473 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -409.106804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.106804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.596465 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.113 local terms energy: -125.017391 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -403.715025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.715025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.598047 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.299 local terms energy: -117.582598 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -389.737663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.737663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.826113 (E_RNA) where: Base-Base interactions energy: -281.911 where: short stacking energy: -101.408 Base-Backbone interact. energy: 0.045 local terms energy: -118.960128 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -345.732654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.732654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.202778 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -87.451 Base-Backbone interact. energy: -0.136 local terms energy: -100.131661 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -400.432409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.432409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.631022 (E_RNA) where: Base-Base interactions energy: -294.509 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.127 local terms energy: -111.329171 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -379.912541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.912541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.667749 (E_RNA) where: Base-Base interactions energy: -272.834 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.270 local terms energy: -112.060667 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -412.790249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.790249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.685217 (E_RNA) where: Base-Base interactions energy: -296.525 where: short stacking energy: -101.325 Base-Backbone interact. energy: -0.240 local terms energy: -120.920854 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -353.062157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.062157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.999968 (E_RNA) where: Base-Base interactions energy: -259.007 where: short stacking energy: -89.243 Base-Backbone interact. energy: -1.356 local terms energy: -104.636873 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 11.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -360.198179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.198179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249546 (E_RNA) where: Base-Base interactions energy: -285.196 where: short stacking energy: -96.093 Base-Backbone interact. energy: -1.423 local terms energy: -86.702729 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -1.990 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -326.537232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.537232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.002153 (E_RNA) where: Base-Base interactions energy: -247.396 where: short stacking energy: -86.042 Base-Backbone interact. energy: 0.415 local terms energy: -92.021441 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 12.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -423.779059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.779059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.450174 (E_RNA) where: Base-Base interactions energy: -300.755 where: short stacking energy: -97.493 Base-Backbone interact. energy: -0.257 local terms energy: -127.438666 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 4.671 (S_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: -418.421095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.421095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.503946 (E_RNA) where: Base-Base interactions energy: -306.365 where: short stacking energy: -101.825 Base-Backbone interact. energy: -0.458 local terms energy: -121.892980 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -418.217300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.217300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.009556 (E_RNA) where: Base-Base interactions energy: -304.664 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.239 local terms energy: -120.105969 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -435.364157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.364157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.821399 (E_RNA) where: Base-Base interactions energy: -324.396 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.081 local terms energy: -116.344107 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -334.586828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.586828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.334391 (E_RNA) where: Base-Base interactions energy: -241.991 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.340 local terms energy: -104.583048 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 11.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -428.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.367803 (E_RNA) where: Base-Base interactions energy: -320.069 where: short stacking energy: -118.240 Base-Backbone interact. energy: -0.093 local terms energy: -111.206072 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -361.714247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.317127 (E_RNA) where: Base-Base interactions energy: -271.922 where: short stacking energy: -82.666 Base-Backbone interact. energy: -0.494 local terms energy: -95.034646 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -395.566595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.566595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.944722 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -107.668 Base-Backbone interact. energy: -0.858 local terms energy: -104.236414 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 11.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -345.738820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.557484 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -99.737 Base-Backbone interact. energy: -0.341 local terms energy: -102.585448 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 13.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -334.655871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.655871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.104498 (E_RNA) where: Base-Base interactions energy: -252.316 where: short stacking energy: -89.936 Base-Backbone interact. energy: -0.289 local terms energy: -88.499742 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -456.854998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.854998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.948710 (E_RNA) where: Base-Base interactions energy: -334.594 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.577 local terms energy: -125.777356 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -414.745621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.745621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.958713 (E_RNA) where: Base-Base interactions energy: -299.900 where: short stacking energy: -98.717 Base-Backbone interact. energy: -0.114 local terms energy: -120.944104 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.445210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.445210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.001133 (E_RNA) where: Base-Base interactions energy: -322.596 where: short stacking energy: -113.009 Base-Backbone interact. energy: -0.217 local terms energy: -126.188000 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -413.980339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.980339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.962609 (E_RNA) where: Base-Base interactions energy: -297.785 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.054 local terms energy: -121.123560 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -456.278008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.278008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.140705 (E_RNA) where: Base-Base interactions energy: -344.334 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.122 local terms energy: -118.684378 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -337.620681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.620681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.964802 (E_RNA) where: Base-Base interactions energy: -242.625 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.042 local terms energy: -106.297755 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -426.721523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.721523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.239608 (E_RNA) where: Base-Base interactions energy: -321.668 where: short stacking energy: -111.380 Base-Backbone interact. energy: 0.221 local terms energy: -113.792528 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -369.468051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.468051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.436293 (E_RNA) where: Base-Base interactions energy: -253.259 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.714 local terms energy: -127.463313 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -384.595878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.595878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.383136 (E_RNA) where: Base-Base interactions energy: -292.513 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.563 local terms energy: -94.306825 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -397.480060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.480060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.019228 (E_RNA) where: Base-Base interactions energy: -304.009 where: short stacking energy: -112.840 Base-Backbone interact. energy: -0.299 local terms energy: -104.484501 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -452.979559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.979559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.961960 (E_RNA) where: Base-Base interactions energy: -336.618 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.652 local terms energy: -118.692829 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -450.117608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.117608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.915824 (E_RNA) where: Base-Base interactions energy: -329.903 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.049 local terms energy: -123.963624 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -404.384617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.384617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.201130 (E_RNA) where: Base-Base interactions energy: -289.667 where: short stacking energy: -96.419 Base-Backbone interact. energy: 0.680 local terms energy: -121.213594 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -465.331663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.331663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.236610 (E_RNA) where: Base-Base interactions energy: -354.031 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.278 local terms energy: -117.927642 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -446.740798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.740798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.930513 (E_RNA) where: Base-Base interactions energy: -334.193 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.108 local terms energy: -118.629097 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 6.190 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -456.296742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.296742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.151808 (E_RNA) where: Base-Base interactions energy: -337.083 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.682 local terms energy: -122.386523 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -346.281007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.281007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.601073 (E_RNA) where: Base-Base interactions energy: -244.770 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.452 local terms energy: -112.378454 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -383.373072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.373072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.974008 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.098 local terms energy: -120.240636 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -371.915667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.740878 (E_RNA) where: Base-Base interactions energy: -281.670 where: short stacking energy: -99.712 Base-Backbone interact. energy: 0.801 local terms energy: -98.974422 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -402.018911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.018911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.888602 (E_RNA) where: Base-Base interactions energy: -297.336 where: short stacking energy: -106.929 Base-Backbone interact. energy: 3.862 local terms energy: -119.508313 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -454.840682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.840682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.234009 (E_RNA) where: Base-Base interactions energy: -346.073 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.718 local terms energy: -112.443010 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -463.778351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.778351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.117780 (E_RNA) where: Base-Base interactions energy: -345.330 where: short stacking energy: -115.438 Base-Backbone interact. energy: -1.066 local terms energy: -122.721844 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -478.440663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.440663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559866 (E_RNA) where: Base-Base interactions energy: -352.720 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.892 local terms energy: -133.732313 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -402.640348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.640348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.797214 (E_RNA) where: Base-Base interactions energy: -299.394 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.571 local terms energy: -107.832794 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -446.374032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.374032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.779083 (E_RNA) where: Base-Base interactions energy: -336.548 where: short stacking energy: -125.102 Base-Backbone interact. energy: -0.224 local terms energy: -118.006944 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -454.183271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.183271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.740845 (E_RNA) where: Base-Base interactions energy: -330.502 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.845 local terms energy: -128.393776 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. 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: -399.941114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.941114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.212746 (E_RNA) where: Base-Base interactions energy: -282.500 where: short stacking energy: -102.146 Base-Backbone interact. energy: -0.699 local terms energy: -123.014354 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -347.444015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.444015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.431429 (E_RNA) where: Base-Base interactions energy: -241.683 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.289 local terms energy: -121.459849 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 15.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -431.509607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.509607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.213551 (E_RNA) where: Base-Base interactions energy: -314.900 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.133 local terms energy: -126.356586 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -368.099592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.099592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.022344 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.540 local terms energy: -119.875402 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 11.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -464.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.387454 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -121.104 Base-Backbone interact. energy: -0.023 local terms energy: -142.495911 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 6.042 (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: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -500.992860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.992860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861482 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -134.897 Base-Backbone interact. energy: 0.743 local terms energy: -140.197087 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 4.869 (S_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: 9 Temperature: 1.000000 Total energy: -437.313972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.313972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.990888 (E_RNA) where: Base-Base interactions energy: -331.123 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.513 local terms energy: -108.354306 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -484.503650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.503650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.169854 (E_RNA) where: Base-Base interactions energy: -357.467 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.003 local terms energy: -129.699663 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -418.104094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.104094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.058994 (E_RNA) where: Base-Base interactions energy: -314.065 where: short stacking energy: -111.650 Base-Backbone interact. energy: -0.718 local terms energy: -115.276576 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 11.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -408.898675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.898675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.431656 (E_RNA) where: Base-Base interactions energy: -296.223 where: short stacking energy: -107.886 Base-Backbone interact. energy: -0.135 local terms energy: -122.073262 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 9.533 (S_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: 9 Temperature: 1.200000 Total energy: -438.086491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.086491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.883940 (E_RNA) where: Base-Base interactions energy: -325.666 where: short stacking energy: -118.739 Base-Backbone interact. energy: 2.037 local terms energy: -120.254925 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -445.761964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.761964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.347480 (E_RNA) where: Base-Base interactions energy: -323.185 where: short stacking energy: -123.793 Base-Backbone interact. energy: -0.291 local terms energy: -135.091208 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -387.398423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.398423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532122 (E_RNA) where: Base-Base interactions energy: -278.957 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.266 local terms energy: -121.309121 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 13.134 (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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -387.789988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.789988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.139875 (E_RNA) where: Base-Base interactions energy: -291.927 where: short stacking energy: -107.518 Base-Backbone interact. energy: 0.971 local terms energy: -110.183600 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 13.350 (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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -505.512009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.798138 (E_RNA) where: Base-Base interactions energy: -371.809 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.115 local terms energy: -138.874894 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -452.484701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.484701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.550782 (E_RNA) where: Base-Base interactions energy: -323.901 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.935 local terms energy: -136.715241 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -502.694070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.694070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.459261 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.012 local terms energy: -140.410820 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -429.313743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.313743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.512476 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -121.384 Base-Backbone interact. energy: -1.245 local terms energy: -100.423059 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 5.199 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -446.728214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.728214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.357800 (E_RNA) where: Base-Base interactions energy: -330.279 where: short stacking energy: -118.770 Base-Backbone interact. energy: 1.240 local terms energy: -119.318807 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -31.815 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -409.399164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.399164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.839923 (E_RNA) where: Base-Base interactions energy: -284.699 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.343 local terms energy: -135.427591 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 10.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -468.427230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.427230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.871320 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.356 local terms energy: -116.241611 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -447.529922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.529922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.491185 (E_RNA) where: Base-Base interactions energy: -320.643 where: short stacking energy: -118.427 Base-Backbone interact. energy: 0.003 local terms energy: -136.851231 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -413.092769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.092769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.633203 (E_RNA) where: Base-Base interactions energy: -302.010 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.312 local terms energy: -116.310886 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -383.655135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.655135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.736703 (E_RNA) where: Base-Base interactions energy: -281.833 where: short stacking energy: -97.198 Base-Backbone interact. energy: -0.946 local terms energy: -111.957909 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 11.082 (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: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -495.840383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.840383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.668723 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -134.448 Base-Backbone interact. energy: 5.911 local terms energy: -147.623009 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -508.254728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.254728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190506 (E_RNA) where: Base-Base interactions energy: -361.209 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.005 local terms energy: -149.976910 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -460.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.037337 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -112.204 Base-Backbone interact. energy: -0.310 local terms energy: -124.513386 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -449.246600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.246600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140605 (E_RNA) where: Base-Base interactions energy: -337.308 where: short stacking energy: -117.836 Base-Backbone interact. energy: -0.814 local terms energy: -118.018757 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -422.492500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.492500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.399610 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.360 local terms energy: -112.579116 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -480.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.543281 (E_RNA) where: Base-Base interactions energy: -356.994 where: short stacking energy: -128.880 Base-Backbone interact. energy: 1.662 local terms energy: -128.211494 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -461.569069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.569069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.196801 (E_RNA) where: Base-Base interactions energy: -344.331 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.437 local terms energy: -119.429542 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -453.390583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.390583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.365815 (E_RNA) where: Base-Base interactions energy: -329.149 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.242 local terms energy: -126.974513 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -428.734352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.734352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.001264 (E_RNA) where: Base-Base interactions energy: -323.455 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.961 local terms energy: -107.586000 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -385.099021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.099021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.668406 (E_RNA) where: Base-Base interactions energy: -297.178 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.634 local terms energy: -101.856464 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 14.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -520.465252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.465252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.820718 (E_RNA) where: Base-Base interactions energy: -377.035 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.010 local terms energy: -145.776438 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -495.872764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.872764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.272891 (E_RNA) where: Base-Base interactions energy: -365.559 where: short stacking energy: -131.368 Base-Backbone interact. energy: 0.247 local terms energy: -130.960805 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -465.865707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.865707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.852522 (E_RNA) where: Base-Base interactions energy: -348.298 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.018 local terms energy: -121.536762 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.418360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.418360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.252628 (E_RNA) where: Base-Base interactions energy: -348.394 where: short stacking energy: -115.619 Base-Backbone interact. energy: 0.930 local terms energy: -123.788736 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -495.694799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.694799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.405736 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -128.855 Base-Backbone interact. energy: 2.640 local terms energy: -141.113935 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -418.189246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.189246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.939257 (E_RNA) where: Base-Base interactions energy: -309.566 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.470 local terms energy: -116.903262 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -461.352191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.352191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.973690 (E_RNA) where: Base-Base interactions energy: -334.984 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.288 local terms energy: -130.701570 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -451.007294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.007294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.141619 (E_RNA) where: Base-Base interactions energy: -323.141 where: short stacking energy: -124.783 Base-Backbone interact. energy: 1.232 local terms energy: -132.233063 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -413.470910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.470910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.591260 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.505 local terms energy: -118.511489 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 11.120 (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: 12 Temperature: 1.350000 Total energy: -383.685011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.685011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.904009 (E_RNA) where: Base-Base interactions energy: -279.146 where: short stacking energy: -104.546 Base-Backbone interact. energy: 0.477 local terms energy: -115.234715 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 10.219 (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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -544.191296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285818 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.007 local terms energy: -150.014167 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -498.035310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.787416 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -128.271 Base-Backbone interact. energy: 0.439 local terms energy: -138.690004 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -460.364206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.364206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.821291 (E_RNA) where: Base-Base interactions energy: -345.201 where: short stacking energy: -124.579 Base-Backbone interact. energy: -0.230 local terms energy: -119.391175 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -500.377881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.377881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.865827 (E_RNA) where: Base-Base interactions energy: -362.038 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.283 local terms energy: -140.545244 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -466.381307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.381307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.065869 (E_RNA) where: Base-Base interactions energy: -344.954 where: short stacking energy: -129.124 Base-Backbone interact. energy: 1.809 local terms energy: -124.920718 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -477.508181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.508181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.707781 (E_RNA) where: Base-Base interactions energy: -338.677 where: short stacking energy: -125.496 Base-Backbone interact. energy: -0.263 local terms energy: -140.767777 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -396.615803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.615803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.127124 (E_RNA) where: Base-Base interactions energy: -309.818 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.919 local terms energy: -95.389863 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -468.218112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.218112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.414275 (E_RNA) where: Base-Base interactions energy: -338.678 where: short stacking energy: -131.412 Base-Backbone interact. energy: -0.170 local terms energy: -138.947458 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -438.476360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.476360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.100225 (E_RNA) where: Base-Base interactions energy: -333.879 where: short stacking energy: -110.333 Base-Backbone interact. energy: 3.431 local terms energy: -110.652216 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -360.732982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.732982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.846845 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -76.172 Base-Backbone interact. energy: 1.080 local terms energy: -114.646323 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -548.919083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.919083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411041 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.022 local terms energy: -150.197187 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -501.581172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.581172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.069902 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -141.478 Base-Backbone interact. energy: 0.178 local terms energy: -123.729206 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 1.489 (S_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: 14 Temperature: 1.000000 Total energy: -504.965322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.965322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.529662 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.125 local terms energy: -133.830772 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -453.265091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.265091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.286409 (E_RNA) where: Base-Base interactions energy: -335.933 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.161 local terms energy: -119.192511 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -487.382936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.382936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.307671 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.698 local terms energy: -131.968157 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -474.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677916 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -134.085 Base-Backbone interact. energy: 1.525 local terms energy: -128.235563 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -489.420717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.420717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.327519 (E_RNA) where: Base-Base interactions energy: -355.126 where: short stacking energy: -131.242 Base-Backbone interact. energy: 0.536 local terms energy: -135.737257 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -385.283571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.283571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961463 (E_RNA) where: Base-Base interactions energy: -304.975 where: short stacking energy: -105.932 Base-Backbone interact. energy: 0.189 local terms energy: -91.175377 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 10.678 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -460.909130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.909130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587145 (E_RNA) where: Base-Base interactions energy: -342.000 where: short stacking energy: -124.997 Base-Backbone interact. energy: 0.169 local terms energy: -123.756036 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -356.781901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.781901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.750567 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -92.056 Base-Backbone interact. energy: -0.304 local terms energy: -98.783509 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 10.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -555.793772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415347 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.008 local terms energy: -161.411088 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -520.295490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.295490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.488793 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -131.578 Base-Backbone interact. energy: 0.449 local terms energy: -139.865192 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -504.185841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621301 (E_RNA) where: Base-Base interactions energy: -373.022 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.148 local terms energy: -132.451787 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -487.666971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.679732 (E_RNA) where: Base-Base interactions energy: -362.844 where: short stacking energy: -126.763 Base-Backbone interact. energy: -0.093 local terms energy: -127.002034 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -476.643251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.643251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.949682 (E_RNA) where: Base-Base interactions energy: -348.652 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.226 local terms energy: -132.071171 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -499.758871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.758871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.662972 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -139.336 Base-Backbone interact. energy: -0.313 local terms energy: -131.835895 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -455.423460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.423460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.839813 (E_RNA) where: Base-Base interactions energy: -339.207 where: short stacking energy: -122.215 Base-Backbone interact. energy: 5.400 local terms energy: -125.032959 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -469.790669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.790669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903513 (E_RNA) where: Base-Base interactions energy: -338.953 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.887 local terms energy: -141.062950 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 11.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -373.236795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.236795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.851768 (E_RNA) where: Base-Base interactions energy: -269.458 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.533 local terms energy: -110.860377 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -2.364 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -359.304597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.304597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.564480 (E_RNA) where: Base-Base interactions energy: -254.270 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.169 local terms energy: -116.125582 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 11.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -515.493937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.493937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974706 (E_RNA) where: Base-Base interactions energy: -371.477 where: short stacking energy: -133.811 Base-Backbone interact. energy: 0.694 local terms energy: -148.192072 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -559.225068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964048 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.041 local terms energy: -155.267614 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -497.393710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.393710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.722529 (E_RNA) where: Base-Base interactions energy: -365.145 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.121 local terms energy: -135.455853 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -498.788209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.788209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.519088 (E_RNA) where: Base-Base interactions energy: -360.855 where: short stacking energy: -125.021 Base-Backbone interact. energy: -0.260 local terms energy: -138.404289 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -477.485576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.485576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.759173 (E_RNA) where: Base-Base interactions energy: -351.594 where: short stacking energy: -126.655 Base-Backbone interact. energy: 2.214 local terms energy: -135.740050 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -476.810892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.810892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839490 (E_RNA) where: Base-Base interactions energy: -343.761 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.060 local terms energy: -137.018918 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -483.835500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.835500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.532624 (E_RNA) where: Base-Base interactions energy: -358.991 where: short stacking energy: -139.002 Base-Backbone interact. energy: -1.571 local terms energy: -129.970575 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -468.592033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.592033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.905583 (E_RNA) where: Base-Base interactions energy: -354.572 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.199 local terms energy: -115.134307 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -401.829194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.829194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.723505 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.230 local terms energy: -108.869973 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -365.436160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.436160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.878902 (E_RNA) where: Base-Base interactions energy: -275.358 where: short stacking energy: -93.158 Base-Backbone interact. energy: -1.872 local terms energy: -96.869315 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -532.768252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.768252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.351714 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.173 local terms energy: -147.942724 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -576.998424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.928335 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.607 local terms energy: -167.334460 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -500.472231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.472231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.227171 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.173 local terms energy: -138.706509 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -494.952180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.952180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.315664 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.238 local terms energy: -137.167561 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -486.739961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.739961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.631806 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -131.997 Base-Backbone interact. energy: 0.701 local terms energy: -123.884648 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -490.469131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.441605 (E_RNA) where: Base-Base interactions energy: -365.010 where: short stacking energy: -130.669 Base-Backbone interact. energy: 1.527 local terms energy: -130.958324 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -503.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136082 (E_RNA) where: Base-Base interactions energy: -365.285 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.054 local terms energy: -138.860266 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -487.951566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.951566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.230949 (E_RNA) where: Base-Base interactions energy: -360.306 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.018 local terms energy: -129.907329 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -423.471607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.471607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.086080 (E_RNA) where: Base-Base interactions energy: -322.945 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.204 local terms energy: -101.936729 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -346.722554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.722554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.953364 (E_RNA) where: Base-Base interactions energy: -249.053 where: short stacking energy: -92.751 Base-Backbone interact. energy: 0.461 local terms energy: -113.364144 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -587.751728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.751728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.236547 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.244 local terms energy: -168.427148 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -51.363 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: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -527.249888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.249888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.499866 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.680 local terms energy: -143.943486 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -500.111482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.111482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.721639 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.027 local terms energy: -141.020750 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -490.120095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.120095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.126593 (E_RNA) where: Base-Base interactions energy: -353.367 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.612 local terms energy: -139.168452 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -504.875723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.875723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065104 (E_RNA) where: Base-Base interactions energy: -371.243 where: short stacking energy: -143.827 Base-Backbone interact. energy: -1.304 local terms energy: -136.517574 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 4.189 (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: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -495.002958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.002958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.442518 (E_RNA) where: Base-Base interactions energy: -362.015 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.192 local terms energy: -134.619592 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -503.964727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.964727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.521403 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.070 local terms energy: -130.234147 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -486.373677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.373677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.821908 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -129.845 Base-Backbone interact. energy: -0.011 local terms energy: -131.910815 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -414.647430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.647430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.646094 (E_RNA) where: Base-Base interactions energy: -302.126 where: short stacking energy: -114.248 Base-Backbone interact. energy: 0.264 local terms energy: -116.784208 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -382.600850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.600850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.398944 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.041 local terms energy: -125.844602 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 14.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -585.001252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253548 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.002 local terms energy: -161.273537 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.515 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -519.844363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.055961 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.337 local terms energy: -140.183080 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -501.924602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.924602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820631 (E_RNA) where: Base-Base interactions energy: -379.650 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.238 local terms energy: -123.130929 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -504.842324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.842324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.692540 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -130.662 Base-Backbone interact. energy: -1.565 local terms energy: -145.625753 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -476.429914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.429914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293901 (E_RNA) where: Base-Base interactions energy: -347.940 where: short stacking energy: -131.182 Base-Backbone interact. energy: 0.124 local terms energy: -134.478483 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -504.632109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.632109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207072 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.179 local terms energy: -130.371643 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -488.519372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.519372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.310536 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -133.554 Base-Backbone interact. energy: 2.182 local terms energy: -138.579303 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -487.594312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621568 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -133.657 Base-Backbone interact. energy: 2.067 local terms energy: -128.025246 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 3.027 (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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -422.505345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.505345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.579156 (E_RNA) where: Base-Base interactions energy: -304.148 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.525 local terms energy: -121.906060 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 4.074 (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: 19 Temperature: 1.350000 Total energy: -408.451555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.451555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.665242 (E_RNA) where: Base-Base interactions energy: -305.870 where: short stacking energy: -109.864 Base-Backbone interact. energy: -0.847 local terms energy: -110.948703 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -583.838560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414156 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.001 local terms energy: -161.936786 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -521.844528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.844528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.706194 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -132.009 Base-Backbone interact. energy: -0.033 local terms energy: -150.826495 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -511.898246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.898246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006572 (E_RNA) where: Base-Base interactions energy: -370.712 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.051 local terms energy: -145.243576 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -514.337446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.337446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.210688 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -140.943 Base-Backbone interact. energy: -1.292 local terms energy: -140.255151 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -506.572996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.572996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.298357 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.342 local terms energy: -137.808307 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -470.738630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.738630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.723967 (E_RNA) where: Base-Base interactions energy: -341.897 where: short stacking energy: -121.388 Base-Backbone interact. energy: 0.049 local terms energy: -133.876207 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -490.898182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.898182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427844 (E_RNA) where: Base-Base interactions energy: -354.425 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.558 local terms energy: -138.444151 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -498.214258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.512734 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -136.128 Base-Backbone interact. energy: -0.584 local terms energy: -137.047943 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -429.266584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.266584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.973239 (E_RNA) where: Base-Base interactions energy: -318.754 where: short stacking energy: -123.714 Base-Backbone interact. energy: 0.097 local terms energy: -119.316206 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -413.743453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.743453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.183192 (E_RNA) where: Base-Base interactions energy: -303.654 where: short stacking energy: -111.170 Base-Backbone interact. energy: -0.247 local terms energy: -117.281829 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -586.411453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846666 (E_RNA) where: Base-Base interactions energy: -417.875 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.000 local terms energy: -168.971477 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -518.136167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.136167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.981627 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -142.911 Base-Backbone interact. energy: 0.891 local terms energy: -142.392111 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -513.001568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.001568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510012 (E_RNA) where: Base-Base interactions energy: -374.411 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.367 local terms energy: -141.731981 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -527.681775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.681775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.288196 (E_RNA) where: Base-Base interactions energy: -378.183 where: short stacking energy: -139.733 Base-Backbone interact. energy: 2.080 local terms energy: -152.185187 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -41.991 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: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -508.409148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.409148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098429 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.445 local terms energy: -136.245820 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -491.077647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.077647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.984825 (E_RNA) where: Base-Base interactions energy: -360.733 where: short stacking energy: -135.846 Base-Backbone interact. energy: 1.241 local terms energy: -132.492834 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -465.031855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.986031 (E_RNA) where: Base-Base interactions energy: -347.373 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.228 local terms energy: -123.385189 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -477.382594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.382594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722007 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -128.441 Base-Backbone interact. energy: 0.258 local terms energy: -126.844941 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -458.000800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.000800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.119387 (E_RNA) where: Base-Base interactions energy: -336.878 where: short stacking energy: -122.051 Base-Backbone interact. energy: -0.280 local terms energy: -122.961271 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -387.844100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.844100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.367494 (E_RNA) where: Base-Base interactions energy: -273.435 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.112 local terms energy: -122.820952 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -583.058949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365561 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -163.270293 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -521.190905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.190905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.375613 (E_RNA) where: Base-Base interactions energy: -371.279 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.362 local terms energy: -152.734476 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -531.363969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.363969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.013677 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.030 local terms energy: -153.595288 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -513.527875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.527875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404398 (E_RNA) where: Base-Base interactions energy: -366.795 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.170 local terms energy: -157.788529 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -492.961961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.961961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.391977 (E_RNA) where: Base-Base interactions energy: -361.303 where: short stacking energy: -133.079 Base-Backbone interact. energy: 0.970 local terms energy: -134.059728 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -493.962523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.962523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.171015 (E_RNA) where: Base-Base interactions energy: -363.833 where: short stacking energy: -133.146 Base-Backbone interact. energy: 3.651 local terms energy: -138.988678 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -497.848660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.848660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.925775 (E_RNA) where: Base-Base interactions energy: -353.753 where: short stacking energy: -129.774 Base-Backbone interact. energy: 0.860 local terms energy: -146.033263 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -466.835423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.835423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.453024 (E_RNA) where: Base-Base interactions energy: -344.782 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.899 local terms energy: -125.772454 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -476.183044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.183044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861140 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -129.241 Base-Backbone interact. energy: -0.135 local terms energy: -127.241393 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -401.003148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.003148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.978506 (E_RNA) where: Base-Base interactions energy: -286.690 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.451 local terms energy: -116.837939 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -577.224498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386234 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.001 local terms energy: -167.933461 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -540.481861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.063615 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.010 local terms energy: -151.478365 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -519.298171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.298171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.644366 (E_RNA) where: Base-Base interactions energy: -368.120 where: short stacking energy: -138.567 Base-Backbone interact. energy: 0.104 local terms energy: -153.628525 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -522.028273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.707418 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.593 local terms energy: -141.839264 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -492.985436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.945702 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -130.152 Base-Backbone interact. energy: -0.116 local terms energy: -133.528605 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -507.207617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.207617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.372599 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -136.567 Base-Backbone interact. energy: -1.585 local terms energy: -137.053486 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -485.732191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.732191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.036453 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.402 local terms energy: -121.752218 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -456.138501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.138501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.316042 (E_RNA) where: Base-Base interactions energy: -340.320 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.751 local terms energy: -117.244455 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 2.178 (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: 23 Temperature: 1.300000 Total energy: -470.020877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.020877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.193255 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.172 local terms energy: -123.020795 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -383.068735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.068735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682772 (E_RNA) where: Base-Base interactions energy: -278.996 where: short stacking energy: -105.704 Base-Backbone interact. energy: 2.019 local terms energy: -114.705729 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -581.522094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.644910 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.083 local terms energy: -161.868739 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.787 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -545.502615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.116890 (E_RNA) where: Base-Base interactions energy: -393.852 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.013 local terms energy: -152.252844 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -39.086 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: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -521.010282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.010282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.466431 (E_RNA) where: Base-Base interactions energy: -364.717 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.163 local terms energy: -160.788327 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -515.004714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.004714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081095 (E_RNA) where: Base-Base interactions energy: -376.595 where: short stacking energy: -135.842 Base-Backbone interact. energy: -1.000 local terms energy: -138.486353 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -512.466215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.466215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451299 (E_RNA) where: Base-Base interactions energy: -374.492 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.683 local terms energy: -138.276080 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -477.026157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.026157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.009531 (E_RNA) where: Base-Base interactions energy: -353.213 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.043 local terms energy: -126.753522 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -457.875955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.875955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.211318 (E_RNA) where: Base-Base interactions energy: -335.706 where: short stacking energy: -123.528 Base-Backbone interact. energy: 2.990 local terms energy: -133.495233 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -472.253501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.253501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875893 (E_RNA) where: Base-Base interactions energy: -361.700 where: short stacking energy: -124.089 Base-Backbone interact. energy: 2.863 local terms energy: -116.038770 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -469.932426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.562068 (E_RNA) where: Base-Base interactions energy: -346.962 where: short stacking energy: -132.090 Base-Backbone interact. energy: 0.224 local terms energy: -128.823779 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 5.630 (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: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -385.280491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.280491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.976649 (E_RNA) where: Base-Base interactions energy: -281.658 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.399 local terms energy: -117.920231 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 14.696 (S_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: 25 Temperature: 0.900000 Total energy: -584.520524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629589 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.239 local terms energy: -168.792793 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -50.258 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: 25 Temperature: 0.950000 Total energy: -548.514184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423094 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -146.703 Base-Backbone interact. energy: 0.390 local terms energy: -157.545808 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -520.800379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.800379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.460615 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -139.964 Base-Backbone interact. energy: 0.095 local terms energy: -132.826165 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -503.890811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.890811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599578 (E_RNA) where: Base-Base interactions energy: -353.473 where: short stacking energy: -126.116 Base-Backbone interact. energy: -0.497 local terms energy: -153.629264 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -514.341433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.341433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.271058 (E_RNA) where: Base-Base interactions energy: -369.053 where: short stacking energy: -132.410 Base-Backbone interact. energy: 1.396 local terms energy: -149.614358 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -485.974570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.974570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.978412 (E_RNA) where: Base-Base interactions energy: -370.925 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.007 local terms energy: -117.046762 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -459.691073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.691073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.303154 (E_RNA) where: Base-Base interactions energy: -329.772 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.097 local terms energy: -133.524093 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -474.950792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.950792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.566828 (E_RNA) where: Base-Base interactions energy: -341.571 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.538 local terms energy: -137.457672 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -474.921449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.414183 (E_RNA) where: Base-Base interactions energy: -356.103 where: short stacking energy: -130.961 Base-Backbone interact. energy: 1.253 local terms energy: -122.563892 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -391.252717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.252717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.261963 (E_RNA) where: Base-Base interactions energy: -279.968 where: short stacking energy: -101.199 Base-Backbone interact. energy: 10.063 local terms energy: -127.357292 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 6.009 (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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -553.601252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.601252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027498 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -150.645 Base-Backbone interact. energy: 0.394 local terms energy: -159.645192 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -580.505585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737584 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.003 local terms energy: -160.289885 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -508.979847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.979847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.101872 (E_RNA) where: Base-Base interactions energy: -370.841 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.625 local terms energy: -138.636071 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -515.855144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.409559 (E_RNA) where: Base-Base interactions energy: -379.865 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.659 local terms energy: -138.695221 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -500.563114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.563114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.023060 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -132.517 Base-Backbone interact. energy: -0.062 local terms energy: -152.406175 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -511.703667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.703667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.073839 (E_RNA) where: Base-Base interactions energy: -366.898 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.840 local terms energy: -145.335909 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -497.403662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.403662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500885 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.669 local terms energy: -126.930561 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -39.149 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -450.845619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.845619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.452968 (E_RNA) where: Base-Base interactions energy: -329.774 where: short stacking energy: -116.119 Base-Backbone interact. energy: -0.445 local terms energy: -126.687144 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -476.546053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.546053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.074887 (E_RNA) where: Base-Base interactions energy: -349.257 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.439 local terms energy: -129.378216 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -395.235434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.235434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.033059 (E_RNA) where: Base-Base interactions energy: -290.812 where: short stacking energy: -118.074 Base-Backbone interact. energy: 3.913 local terms energy: -120.134679 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 11.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -557.493193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.493193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819319 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -153.388 Base-Backbone interact. energy: 1.337 local terms energy: -150.560312 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -43.439 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -574.364463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815215 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.007 local terms energy: -167.209667 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -507.146510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060029 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -133.627 Base-Backbone interact. energy: -1.206 local terms energy: -141.215033 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -509.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.947904 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.106 local terms energy: -138.401399 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 2.674 (S_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: 27 Temperature: 1.100000 Total energy: -488.092363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.092363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.650076 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.291 local terms energy: -136.847540 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -496.416419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.416419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.516233 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -139.510 Base-Backbone interact. energy: -0.741 local terms energy: -136.053723 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 3.100 (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: 27 Temperature: 1.200000 Total energy: -476.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.527338 (E_RNA) where: Base-Base interactions energy: -357.021 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.959 local terms energy: -120.546859 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -491.239855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.239855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.563751 (E_RNA) where: Base-Base interactions energy: -351.678 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.075 local terms energy: -142.810776 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -437.364100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.364100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.036680 (E_RNA) where: Base-Base interactions energy: -341.830 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.143 local terms energy: -100.063084 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 4.673 (S_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: 27 Temperature: 1.350000 Total energy: -383.128410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.128410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658022 (E_RNA) where: Base-Base interactions energy: -295.249 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.224 local terms energy: -96.185173 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 8.530 (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: 28 Temperature: 0.900000 Total energy: -574.191325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247275 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.245 local terms energy: -153.333789 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -545.517169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596857 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.002 local terms energy: -143.567016 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -44.468 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -503.022095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.022095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833603 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -130.417 Base-Backbone interact. energy: -1.257 local terms energy: -132.290514 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -508.203633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.599795 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.394 local terms energy: -139.227152 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -527.196658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.196658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972955 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -145.543 Base-Backbone interact. energy: 2.597 local terms energy: -146.587253 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -494.701453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.701453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.085513 (E_RNA) where: Base-Base interactions energy: -366.106 where: short stacking energy: -140.968 Base-Backbone interact. energy: 0.287 local terms energy: -130.265872 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -492.620633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.620633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.220805 (E_RNA) where: Base-Base interactions energy: -360.839 where: short stacking energy: -137.368 Base-Backbone interact. energy: 0.046 local terms energy: -135.427932 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -478.121894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.121894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407014 (E_RNA) where: Base-Base interactions energy: -341.661 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.909 local terms energy: -139.837063 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -421.881899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.881899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.114809 (E_RNA) where: Base-Base interactions energy: -314.685 where: short stacking energy: -112.187 Base-Backbone interact. energy: 0.082 local terms energy: -117.782641 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -365.908244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.908244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.315447 (E_RNA) where: Base-Base interactions energy: -257.808 where: short stacking energy: -100.577 Base-Backbone interact. energy: -2.210 local terms energy: -117.297293 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -585.978144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304999 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.002 local terms energy: -164.639081 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -549.026471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.750058 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.029 local terms energy: -147.331612 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -495.399100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.399100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.299037 (E_RNA) where: Base-Base interactions energy: -363.178 where: short stacking energy: -135.936 Base-Backbone interact. energy: 1.019 local terms energy: -137.139490 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -519.172114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.172114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.497516 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -139.163 Base-Backbone interact. energy: 0.719 local terms energy: -130.514152 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -509.541741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.541741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.112099 (E_RNA) where: Base-Base interactions energy: -374.722 where: short stacking energy: -136.056 Base-Backbone interact. energy: 0.553 local terms energy: -137.943023 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 2.570 (S_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: 29 Temperature: 1.150000 Total energy: -488.032983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.805155 (E_RNA) where: Base-Base interactions energy: -356.539 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.009 local terms energy: -134.256499 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -484.932682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.922862 (E_RNA) where: Base-Base interactions energy: -362.606 where: short stacking energy: -137.589 Base-Backbone interact. energy: 5.489 local terms energy: -130.806366 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -487.587883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.587883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.577691 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.446 local terms energy: -126.749074 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -427.047601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.047601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.946248 (E_RNA) where: Base-Base interactions energy: -318.224 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.193 local terms energy: -118.179935 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -351.396416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.396416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.323024 (E_RNA) where: Base-Base interactions energy: -264.541 where: short stacking energy: -104.564 Base-Backbone interact. energy: -1.519 local terms energy: -103.263728 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 17.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -555.575682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020735 (E_RNA) where: Base-Base interactions energy: -402.497 where: short stacking energy: -154.763 Base-Backbone interact. energy: 0.044 local terms energy: -153.567624 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -583.814374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349260 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.293 local terms energy: -159.458691 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.981 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: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -524.850833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.850833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.269972 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -139.707 Base-Backbone interact. energy: 0.618 local terms energy: -147.039725 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -501.129884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.129884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.097254 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -141.630 Base-Backbone interact. energy: -1.384 local terms energy: -143.976719 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 2.967 (S_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: 30 Temperature: 1.100000 Total energy: -500.799573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.799573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.339744 (E_RNA) where: Base-Base interactions energy: -372.402 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.007 local terms energy: -128.931037 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -486.195091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.195091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.431499 (E_RNA) where: Base-Base interactions energy: -353.429 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.599 local terms energy: -136.403807 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -514.509558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.936033 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.353 local terms energy: -149.914304 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -493.646125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.646125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.133562 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -132.265 Base-Backbone interact. energy: 1.599 local terms energy: -146.220891 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -418.528620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.528620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.573131 (E_RNA) where: Base-Base interactions energy: -305.287 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.619 local terms energy: -116.862447 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -374.498567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.498567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.916332 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -96.764 Base-Backbone interact. energy: 0.382 local terms energy: -113.802857 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -560.672931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.672931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123450 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.026 local terms energy: -152.294099 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -579.478936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657653 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.002 local terms energy: -162.978386 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -524.783103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.783103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.177560 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.276 local terms energy: -136.139153 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -515.945261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.945261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.581334 (E_RNA) where: Base-Base interactions energy: -378.241 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.062 local terms energy: -138.277953 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.636 (S_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: 31 Temperature: 1.100000 Total energy: -503.300328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.300328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.240365 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.856 local terms energy: -140.433920 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -524.931977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077919 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.334 local terms energy: -136.903968 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -42.365 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: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -479.645951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.645951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.341428 (E_RNA) where: Base-Base interactions energy: -343.936 where: short stacking energy: -132.782 Base-Backbone interact. energy: -0.223 local terms energy: -141.182083 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -489.209768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.209768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.772189 (E_RNA) where: Base-Base interactions energy: -350.603 where: short stacking energy: -128.230 Base-Backbone interact. energy: 1.424 local terms energy: -141.593127 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -427.099229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.099229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.369934 (E_RNA) where: Base-Base interactions energy: -310.399 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.715 local terms energy: -119.745488 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -362.448910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.448910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.287200 (E_RNA) where: Base-Base interactions energy: -267.942 where: short stacking energy: -96.199 Base-Backbone interact. energy: -0.352 local terms energy: -101.993093 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 7.838 (S_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: 32 Temperature: 0.900000 Total energy: -591.493170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846183 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.006 local terms energy: -159.456167 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.070 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -573.544927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959607 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.006 local terms energy: -159.270907 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -527.488808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.398738 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -143.709 Base-Backbone interact. energy: 1.452 local terms energy: -145.815893 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -510.120019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.120019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.479856 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -141.594 Base-Backbone interact. energy: 0.418 local terms energy: -128.986871 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -538.601615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.601615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644839 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -145.616 Base-Backbone interact. energy: 1.919 local terms energy: -148.672494 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -44.304 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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -496.981269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.981269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.896658 (E_RNA) where: Base-Base interactions energy: -363.984 where: short stacking energy: -136.527 Base-Backbone interact. energy: -1.841 local terms energy: -133.070936 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -482.211642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.211642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.305877 (E_RNA) where: Base-Base interactions energy: -352.207 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.029 local terms energy: -132.069734 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -478.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102618 (E_RNA) where: Base-Base interactions energy: -361.979 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.044 local terms energy: -122.079835 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -355.317434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.317434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.460790 (E_RNA) where: Base-Base interactions energy: -263.010 where: short stacking energy: -93.717 Base-Backbone interact. energy: 1.150 local terms energy: -101.600738 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -428.229265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.229265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.189296 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.022 local terms energy: -115.888104 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -587.984444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.984444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235634 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.000 local terms energy: -165.658301 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -577.526705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726340 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.002 local terms energy: -157.947325 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.491 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -525.901714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.901714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.724564 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.590 local terms energy: -140.832161 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -546.423396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.830894 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.482 local terms energy: -150.299495 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -45.043 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -507.608050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.608050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316635 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -142.098 Base-Backbone interact. energy: 0.255 local terms energy: -124.930314 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -491.139771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.139771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.079943 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -144.419 Base-Backbone interact. energy: 0.491 local terms energy: -126.835970 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -487.721628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.721628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.523283 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -129.248 Base-Backbone interact. energy: 0.966 local terms energy: -124.227269 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -468.937201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.937201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.669063 (E_RNA) where: Base-Base interactions energy: -345.526 where: short stacking energy: -131.758 Base-Backbone interact. energy: 0.480 local terms energy: -129.622984 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -357.780160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.780160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.425299 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -94.000 Base-Backbone interact. energy: 4.312 local terms energy: -114.717859 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -440.065727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.065727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.566389 (E_RNA) where: Base-Base interactions energy: -332.189 where: short stacking energy: -114.493 Base-Backbone interact. energy: 2.771 local terms energy: -119.147664 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 8.501 (S_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: 34 Temperature: 0.900000 Total energy: -583.124234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.124234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561765 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.009 local terms energy: -165.848302 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -598.894339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920368 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.001 local terms energy: -174.271201 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -51.546 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -555.984158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.585921 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.609 local terms energy: -148.775549 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -517.304640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.304640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817846 (E_RNA) where: Base-Base interactions energy: -375.098 where: short stacking energy: -138.307 Base-Backbone interact. energy: -1.373 local terms energy: -141.346829 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -40.648 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -523.598959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.017391 (E_RNA) where: Base-Base interactions energy: -384.178 where: short stacking energy: -142.772 Base-Backbone interact. energy: 0.108 local terms energy: -139.947441 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -496.999473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.999473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650667 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -133.437 Base-Backbone interact. energy: 0.124 local terms energy: -127.302278 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -456.954797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.954797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433033 (E_RNA) where: Base-Base interactions energy: -341.611 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.192 local terms energy: -120.629962 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -488.645292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.645292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.454188 (E_RNA) where: Base-Base interactions energy: -356.540 where: short stacking energy: -132.425 Base-Backbone interact. energy: -1.460 local terms energy: -133.453621 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -416.497813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.497813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568513 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.018 local terms energy: -119.874414 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -360.818526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.818526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.166332 (E_RNA) where: Base-Base interactions energy: -266.028 where: short stacking energy: -98.234 Base-Backbone interact. energy: 2.310 local terms energy: -109.448767 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 12.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -583.434119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677600 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -160.385 Base-Backbone interact. energy: 0.305 local terms energy: -167.318473 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -556.413481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870488 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -158.808 Base-Backbone interact. energy: 0.709 local terms energy: -156.690128 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -569.559339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104162 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.589 local terms energy: -153.874457 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -523.416784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.416784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.787120 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.012 local terms energy: -147.994262 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -515.638771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.638771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.033231 (E_RNA) where: Base-Base interactions energy: -378.280 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.188 local terms energy: -137.565444 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -35.775 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -500.389366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.389366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.574156 (E_RNA) where: Base-Base interactions energy: -372.344 where: short stacking energy: -134.293 Base-Backbone interact. energy: 0.900 local terms energy: -130.130408 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -472.610974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.610974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.451659 (E_RNA) where: Base-Base interactions energy: -333.279 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.124 local terms energy: -145.182438 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -454.568253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.568253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.791638 (E_RNA) where: Base-Base interactions energy: -339.417 where: short stacking energy: -126.592 Base-Backbone interact. energy: 0.313 local terms energy: -122.687637 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 7.223 (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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -439.613609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.613609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968156 (E_RNA) where: Base-Base interactions energy: -320.818 where: short stacking energy: -108.990 Base-Backbone interact. energy: -0.252 local terms energy: -128.898337 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 10.355 (S_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: 35 Temperature: 1.350000 Total energy: -336.948661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.948661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.943080 (E_RNA) where: Base-Base interactions energy: -254.658 where: short stacking energy: -87.779 Base-Backbone interact. energy: 1.086 local terms energy: -93.370571 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 9.994 (S_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: -582.275307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484690 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.216 local terms energy: -161.368503 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -552.830097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196568 (E_RNA) where: Base-Base interactions energy: -405.558 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.494 local terms energy: -147.143739 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -569.993720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221469 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.002 local terms energy: -152.232593 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -48.203 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -533.104102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.104102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778917 (E_RNA) where: Base-Base interactions energy: -389.917 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.021 local terms energy: -144.840184 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.675 (S_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: 36 Temperature: 1.100000 Total energy: -502.189515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.189515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879344 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.310 local terms energy: -133.120986 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -492.273027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.273027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.988433 (E_RNA) where: Base-Base interactions energy: -360.971 where: short stacking energy: -128.844 Base-Backbone interact. energy: -1.238 local terms energy: -130.779254 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -462.388250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.388250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.707545 (E_RNA) where: Base-Base interactions energy: -330.790 where: short stacking energy: -116.612 Base-Backbone interact. energy: 0.265 local terms energy: -136.182581 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -517.114525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.114525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.964438 (E_RNA) where: Base-Base interactions energy: -376.499 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.006 local terms energy: -143.164664 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -423.079845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.123816 (E_RNA) where: Base-Base interactions energy: -318.942 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.072 local terms energy: -111.110086 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -347.688634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.688634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.633625 (E_RNA) where: Base-Base interactions energy: -268.010 where: short stacking energy: -98.766 Base-Backbone interact. energy: 1.551 local terms energy: -97.174137 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 15.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -583.683705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804257 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.412 local terms energy: -157.767697 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -579.250386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732922 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.167 local terms energy: -163.484813 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -551.701282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463232 (E_RNA) where: Base-Base interactions energy: -402.589 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.490 local terms energy: -149.384240 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -528.846627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.291225 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.098 local terms energy: -145.826802 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -42.255 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -499.171386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.171386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.121365 (E_RNA) where: Base-Base interactions energy: -371.949 where: short stacking energy: -138.522 Base-Backbone interact. energy: 2.170 local terms energy: -131.342291 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -508.671690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.671690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.484480 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.098 local terms energy: -137.537728 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -475.359854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.359854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551729 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.632 local terms energy: -121.516945 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -534.421746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.973634 (E_RNA) where: Base-Base interactions energy: -396.158 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.005 local terms energy: -138.825353 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -415.238841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.238841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.007263 (E_RNA) where: Base-Base interactions energy: -290.890 where: short stacking energy: -105.873 Base-Backbone interact. energy: -1.000 local terms energy: -126.117507 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -343.528391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.528391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.741365 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -79.998 Base-Backbone interact. energy: -0.712 local terms energy: -99.832259 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -2.705 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 9.213 (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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -588.667552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804871 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.296 local terms energy: -164.954270 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -49.355 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -587.164018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605875 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.002 local terms energy: -172.693548 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -539.118251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.118251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510609 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -149.551 Base-Backbone interact. energy: 2.408 local terms energy: -151.558557 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.139 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -536.217074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.471889 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.554 local terms energy: -153.847929 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -507.698039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.698039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.494160 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.429 local terms energy: -134.165430 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -508.373451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.373451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.523385 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -135.269 Base-Backbone interact. energy: 0.158 local terms energy: -140.017638 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -548.484836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.484836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080455 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.001 local terms energy: -150.641718 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -459.077182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.077182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.359627 (E_RNA) where: Base-Base interactions energy: -346.079 where: short stacking energy: -128.395 Base-Backbone interact. energy: -0.693 local terms energy: -115.587794 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -416.966707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.966707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.957005 (E_RNA) where: Base-Base interactions energy: -311.034 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.224 local terms energy: -109.699642 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -344.798285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.798285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.819633 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -89.154 Base-Backbone interact. energy: 0.105 local terms energy: -104.714684 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -592.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894211 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.165 local terms energy: -168.634253 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -579.134215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625189 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.008 local terms energy: -168.620999 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.263 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -537.475516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.475516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.132875 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -146.268 Base-Backbone interact. energy: 0.070 local terms energy: -148.853492 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -527.764707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.764707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.416471 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.302 local terms energy: -137.242181 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -541.251732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.251732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845266 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.529 local terms energy: -155.483325 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -550.614395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.614395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.186160 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.001 local terms energy: -151.411996 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -476.804374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588105 (E_RNA) where: Base-Base interactions energy: -355.730 where: short stacking energy: -125.240 Base-Backbone interact. energy: -0.133 local terms energy: -121.725891 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -467.172377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.172377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.936059 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -132.702 Base-Backbone interact. energy: 1.594 local terms energy: -119.644596 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -409.126457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.803547 (E_RNA) where: Base-Base interactions energy: -306.972 where: short stacking energy: -114.419 Base-Backbone interact. energy: 0.146 local terms energy: -109.329195 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -301.788513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.788513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.391059 (E_RNA) where: Base-Base interactions energy: -230.240 where: short stacking energy: -74.987 Base-Backbone interact. energy: -0.720 local terms energy: -83.431751 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 12.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -584.261942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.261942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.419107 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.000 local terms energy: -167.803411 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -51.124 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: 40 Temperature: 0.950000 Total energy: -583.389303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.389303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678416 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.001 local terms energy: -160.790580 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -536.068248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.068248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.497256 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.094 local terms energy: -150.947250 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -515.175138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.175138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845743 (E_RNA) where: Base-Base interactions energy: -372.808 where: short stacking energy: -139.900 Base-Backbone interact. energy: 1.491 local terms energy: -144.528951 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -568.555565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.555565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648193 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.000 local terms energy: -160.298214 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -544.107110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434964 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.021 local terms energy: -141.326915 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -495.859324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.859324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.017902 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.622 local terms energy: -133.055929 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -464.210963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.210963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.886688 (E_RNA) where: Base-Base interactions energy: -335.487 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.253 local terms energy: -131.146822 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 2.676 (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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -408.323902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.323902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166983 (E_RNA) where: Base-Base interactions energy: -316.305 where: short stacking energy: -101.171 Base-Backbone interact. energy: -0.488 local terms energy: -104.434084 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 12.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -300.271419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.271419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.736946 (E_RNA) where: Base-Base interactions energy: -221.240 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.341 local terms energy: -94.156585 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 15.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -590.703351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059635 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.000 local terms energy: -172.657729 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -52.883 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -579.969489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.969489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.260649 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.003 local terms energy: -160.663679 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -532.058726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.306645 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.001 local terms energy: -147.647877 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -564.165064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.208196 (E_RNA) where: Base-Base interactions energy: -405.126 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.010 local terms energy: -159.071868 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.811 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: 41 Temperature: 1.100000 Total energy: -506.358389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.358389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259745 (E_RNA) where: Base-Base interactions energy: -363.243 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.072 local terms energy: -143.944218 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -497.037742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.037742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.874110 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.575 local terms energy: -141.485834 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -537.997631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.997631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.237700 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.647 local terms energy: -152.605967 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -469.007940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.007940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872450 (E_RNA) where: Base-Base interactions energy: -342.742 where: short stacking energy: -124.169 Base-Backbone interact. energy: -0.570 local terms energy: -133.560371 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -435.692541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.692541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.984907 (E_RNA) where: Base-Base interactions energy: -320.994 where: short stacking energy: -124.903 Base-Backbone interact. energy: 1.407 local terms energy: -124.398067 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -331.803583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.803583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.296244 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.166 local terms energy: -99.331753 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -587.804269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885752 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -161.262303 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -577.005031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.005031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396751 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.002 local terms energy: -163.623054 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -565.908301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302348 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.104 local terms energy: -158.165930 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -535.397991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.397991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429325 (E_RNA) where: Base-Base interactions energy: -392.067 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.024 local terms energy: -144.338012 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -504.198426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.198426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.225843 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -141.054 Base-Backbone interact. energy: 0.400 local terms energy: -131.613889 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -499.282818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.282818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149235 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.529 local terms energy: -132.726847 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -483.054470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.054470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.546968 (E_RNA) where: Base-Base interactions energy: -356.883 where: short stacking energy: -124.004 Base-Backbone interact. energy: 2.598 local terms energy: -130.262098 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -538.979962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.979962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457525 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.007 local terms energy: -151.127099 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -48.913 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -424.139670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.139670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.058859 (E_RNA) where: Base-Base interactions energy: -307.305 where: short stacking energy: -116.854 Base-Backbone interact. energy: -0.769 local terms energy: -124.985542 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -288.635738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.635738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500133 (E_RNA) where: Base-Base interactions energy: -200.767 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.391 local terms energy: -109.341574 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 21.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -582.124072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197971 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.281 local terms energy: -161.933534 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -578.678048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.929525 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -159.837595 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.918 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -564.326832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.326832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493133 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.078 local terms energy: -156.980399 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -537.149761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.696147 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.171 local terms energy: -148.128915 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -507.110656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.206679 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.616 local terms energy: -134.412760 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -500.917151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.917151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.998883 (E_RNA) where: Base-Base interactions energy: -379.216 where: short stacking energy: -143.414 Base-Backbone interact. energy: -0.850 local terms energy: -127.404947 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -499.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.230827 (E_RNA) where: Base-Base interactions energy: -368.503 where: short stacking energy: -131.170 Base-Backbone interact. energy: 0.449 local terms energy: -132.177020 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -543.144496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.144496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.507664 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.011 local terms energy: -148.746440 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -46.947 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -419.980565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.980565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214703 (E_RNA) where: Base-Base interactions energy: -311.720 where: short stacking energy: -108.791 Base-Backbone interact. energy: 1.126 local terms energy: -117.620637 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -296.788825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.788825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.825155 (E_RNA) where: Base-Base interactions energy: -218.199 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.185 local terms energy: -90.440934 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -589.579600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649788 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.001 local terms energy: -166.942619 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -48.209 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -579.599046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.599046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984676 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.040 local terms energy: -162.380142 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -567.297931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.297931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.474930 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.181 local terms energy: -149.884577 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -49.801 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -537.356193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.356193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630462 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.001 local terms energy: -149.405389 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -46.732 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -508.327482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.814636 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.274 local terms energy: -122.723587 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -42.547 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: 44 Temperature: 1.150000 Total energy: -487.964674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.964674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343003 (E_RNA) where: Base-Base interactions energy: -360.660 where: short stacking energy: -134.176 Base-Backbone interact. energy: 1.653 local terms energy: -130.336057 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -560.192182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.453881 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.004 local terms energy: -157.290807 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -482.465444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.465444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.573769 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.177 local terms energy: -126.564239 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -420.313604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.313604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.000036 (E_RNA) where: Base-Base interactions energy: -302.010 where: short stacking energy: -110.430 Base-Backbone interact. energy: 0.070 local terms energy: -123.059442 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -280.740459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.740459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.056492 (E_RNA) where: Base-Base interactions energy: -201.547 where: short stacking energy: -67.583 Base-Backbone interact. energy: -0.569 local terms energy: -95.939909 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 17.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -587.338758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495420 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.041 local terms energy: -159.888323 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.270 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: 45 Temperature: 0.950000 Total energy: -584.772174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992202 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.123 local terms energy: -159.123760 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -568.536205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649403 (E_RNA) where: Base-Base interactions energy: -405.624 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.282 local terms energy: -162.744034 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.713 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -554.938173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165971 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.008 local terms energy: -152.813611 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -506.737895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.737895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.152838 (E_RNA) where: Base-Base interactions energy: -364.780 where: short stacking energy: -133.427 Base-Backbone interact. energy: -0.552 local terms energy: -142.821768 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -547.837329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.837329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357865 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.048 local terms energy: -155.726437 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -490.405738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.405738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.317503 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -128.107 Base-Backbone interact. energy: 0.243 local terms energy: -129.107876 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -37.534 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -466.137832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.137832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933777 (E_RNA) where: Base-Base interactions energy: -354.737 where: short stacking energy: -126.490 Base-Backbone interact. energy: 2.787 local terms energy: -118.984337 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -397.643880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.643880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.637789 (E_RNA) where: Base-Base interactions energy: -295.238 where: short stacking energy: -101.043 Base-Backbone interact. energy: -0.141 local terms energy: -106.482581 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -288.756250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.756250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.810632 (E_RNA) where: Base-Base interactions energy: -195.947 where: short stacking energy: -65.571 Base-Backbone interact. energy: -0.294 local terms energy: -107.569538 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 15.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -586.063999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503547 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.487 local terms energy: -162.711575 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -575.071552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365485 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.001 local terms energy: -159.144012 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -570.554616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127332 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.001 local terms energy: -170.471106 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -559.094471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376909 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.003 local terms energy: -143.839026 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -46.976 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -557.521075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.509534 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.002 local terms energy: -151.192337 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -522.287671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.287671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393831 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.390 local terms energy: -135.877225 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -43.216 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: 46 Temperature: 1.200000 Total energy: -506.016103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.016103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.828788 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -142.614 Base-Backbone interact. energy: 0.442 local terms energy: -139.010453 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -470.529278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.475056 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.600 local terms energy: -122.553415 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. 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: -401.970470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.970470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.743194 (E_RNA) where: Base-Base interactions energy: -307.511 where: short stacking energy: -110.464 Base-Backbone interact. energy: 0.946 local terms energy: -106.228636 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -322.105837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.105837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.718899 (E_RNA) where: Base-Base interactions energy: -237.999 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.011 local terms energy: -94.709534 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 10.613 (S_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: 47 Temperature: 0.900000 Total energy: -588.004466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.004466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241425 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.292 local terms energy: -172.741823 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -51.448 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: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -572.194621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.194621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638553 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.001 local terms energy: -167.946834 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -575.917143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236252 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -160.383461 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -556.082430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.082430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376364 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.046 local terms energy: -151.736847 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -549.853830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.853830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123161 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.045 local terms energy: -145.459623 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -519.565368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.565368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.762094 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.914 local terms energy: -133.452431 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -492.247122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.247122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.331650 (E_RNA) where: Base-Base interactions energy: -366.144 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.156 local terms energy: -128.032274 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -456.506667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.506667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.929700 (E_RNA) where: Base-Base interactions energy: -340.052 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.727 local terms energy: -127.150965 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -410.093564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.093564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.352923 (E_RNA) where: Base-Base interactions energy: -301.933 where: short stacking energy: -103.860 Base-Backbone interact. energy: 1.800 local terms energy: -114.220223 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -303.500398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.500398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.668201 (E_RNA) where: Base-Base interactions energy: -209.056 where: short stacking energy: -80.255 Base-Backbone interact. energy: 1.427 local terms energy: -119.039185 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 23.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -584.762117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037537 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.002 local terms energy: -157.837027 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -577.189027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320132 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.004 local terms energy: -157.219633 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -47.195 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: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -576.892527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768244 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.004 local terms energy: -166.635060 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -563.038106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151491 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.003 local terms energy: -154.514351 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.818 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: 48 Temperature: 1.100000 Total energy: -522.697372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.697372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.802482 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.526 local terms energy: -129.224839 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -41.387 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -553.097577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.097577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474720 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.005 local terms energy: -145.728902 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -47.235 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -491.252742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.252742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.851338 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -132.209 Base-Backbone interact. energy: 0.802 local terms energy: -133.143715 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -484.876639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.876639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.153067 (E_RNA) where: Base-Base interactions energy: -359.643 where: short stacking energy: -131.475 Base-Backbone interact. energy: 2.232 local terms energy: -127.741695 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.623 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -411.221515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.221515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.325114 (E_RNA) where: Base-Base interactions energy: -323.190 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.164 local terms energy: -96.143413 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -366.857595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.857595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.395035 (E_RNA) where: Base-Base interactions energy: -277.990 where: short stacking energy: -95.194 Base-Backbone interact. energy: 0.069 local terms energy: -97.474277 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -590.684064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.684064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913932 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.007 local terms energy: -169.589725 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -47.797 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: 49 Temperature: 0.950000 Total energy: -580.118510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.722772 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.002 local terms energy: -158.140461 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.577 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -570.435679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611595 (E_RNA) where: Base-Base interactions energy: -409.450 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.004 local terms energy: -162.070914 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -564.773377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.773377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953749 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.044 local terms energy: -148.264446 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.680 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -528.958346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.958346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.159205 (E_RNA) where: Base-Base interactions energy: -398.730 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.939 local terms energy: -129.490454 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -42.401 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -555.468005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.468005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485426 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.168 local terms energy: -145.320585 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.672 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -477.423251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.423251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.338654 (E_RNA) where: Base-Base interactions energy: -350.807 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.434 local terms energy: -128.097822 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -474.420677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.420677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926924 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.420 local terms energy: -114.963824 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -396.598688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.598688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.143482 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -107.456 Base-Backbone interact. energy: 0.280 local terms energy: -113.190641 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 9.545 (S_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: 49 Temperature: 1.350000 Total energy: -335.559994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.559994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.970095 (E_RNA) where: Base-Base interactions energy: -242.796 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.248 local terms energy: -99.926534 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -587.112186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.112186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423350 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.004 local terms energy: -164.004511 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -577.840331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136040 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.001 local terms energy: -163.825120 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -565.963005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.963005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059887 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.247 local terms energy: -151.111356 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.181 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: 50 Temperature: 1.050000 Total energy: -569.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784342 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.001 local terms energy: -159.393710 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -561.235591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.235591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508100 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.240 local terms energy: -155.896030 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.146 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -513.094126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.094126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.563237 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.320 local terms energy: -122.740865 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -481.068534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.068534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.693429 (E_RNA) where: Base-Base interactions energy: -350.891 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.713 local terms energy: -131.089767 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -483.503365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.503365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.949473 (E_RNA) where: Base-Base interactions energy: -358.799 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.575 local terms energy: -126.575938 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -412.800420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.800420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.856117 (E_RNA) where: Base-Base interactions energy: -297.404 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.854 local terms energy: -117.598129 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 3.056 (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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -345.705300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.572200 (E_RNA) where: Base-Base interactions energy: -257.658 where: short stacking energy: -80.360 Base-Backbone interact. energy: 0.091 local terms energy: -95.005529 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -586.573344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.573344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908121 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.002 local terms energy: -166.420135 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -571.275988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759212 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.001 local terms energy: -158.390076 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -567.092703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457729 (E_RNA) where: Base-Base interactions energy: -408.314 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.001 local terms energy: -159.142572 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -567.642660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954106 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.003 local terms energy: -156.153249 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -45.335 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: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -550.122645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.122645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797651 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.001 local terms energy: -151.495792 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -503.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.513025 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -135.976 Base-Backbone interact. energy: 1.302 local terms energy: -141.647683 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -512.335654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.126782 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.597 local terms energy: -136.663696 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -482.860516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.860516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.156175 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.217 local terms energy: -115.938041 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -413.035398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.035398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.505989 (E_RNA) where: Base-Base interactions energy: -316.706 where: short stacking energy: -114.673 Base-Backbone interact. energy: 0.081 local terms energy: -103.880899 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -363.280501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.280501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.748453 (E_RNA) where: Base-Base interactions energy: -273.469 where: short stacking energy: -89.909 Base-Backbone interact. energy: 0.459 local terms energy: -99.738214 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -580.717874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011095 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.001 local terms energy: -162.286966 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -570.692898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.309683 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.241 local terms energy: -156.513821 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -584.548050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674323 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.008 local terms energy: -154.501328 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.975 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -560.709693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.709693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140998 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.004 local terms energy: -152.436320 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -562.265261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.542821 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.290 local terms energy: -155.658384 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -483.814950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.764364 (E_RNA) where: Base-Base interactions energy: -352.861 where: short stacking energy: -126.636 Base-Backbone interact. energy: 1.238 local terms energy: -133.141373 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -505.876803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.876803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.959222 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -143.588 Base-Backbone interact. energy: 3.298 local terms energy: -126.253185 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -507.388032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.388032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968274 (E_RNA) where: Base-Base interactions energy: -376.213 where: short stacking energy: -137.125 Base-Backbone interact. energy: -1.250 local terms energy: -130.505964 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -346.585198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.585198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.817982 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.352 local terms energy: -100.100932 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 9.233 (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: 52 Temperature: 1.350000 Total energy: -401.849079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.849079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.337729 (E_RNA) where: Base-Base interactions energy: -295.715 where: short stacking energy: -105.191 Base-Backbone interact. energy: 0.255 local terms energy: -112.877343 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -583.351647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999503 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.579 local terms energy: -160.885479 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -578.736620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.736620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817212 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.002 local terms energy: -152.058486 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -565.780057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114072 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.001 local terms energy: -159.685164 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -562.990190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.990190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044034 (E_RNA) where: Base-Base interactions energy: -416.265 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.001 local terms energy: -146.778151 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.285 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: 53 Temperature: 1.100000 Total energy: -557.539241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.539241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856953 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.004 local terms energy: -153.024311 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -503.250848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.250848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.929353 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -138.633 Base-Backbone interact. energy: 2.465 local terms energy: -130.975239 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -487.701589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.701589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.184197 (E_RNA) where: Base-Base interactions energy: -363.998 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.793 local terms energy: -126.393214 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -507.905629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.905629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.499644 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.491 local terms energy: -132.757095 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -350.828923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.828923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.308009 (E_RNA) where: Base-Base interactions energy: -251.529 where: short stacking energy: -78.360 Base-Backbone interact. energy: -0.144 local terms energy: -108.635692 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -394.819642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.819642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.494733 (E_RNA) where: Base-Base interactions energy: -284.543 where: short stacking energy: -98.785 Base-Backbone interact. energy: 5.440 local terms energy: -121.391672 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 5.675 (S_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: 54 Temperature: 0.900000 Total energy: -583.484750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839514 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.007 local terms energy: -165.384894 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -52.284 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -585.164521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448644 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.000 local terms energy: -163.091236 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.220 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -564.350186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241098 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.590 local terms energy: -156.455387 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -558.420072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098293 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.000 local terms energy: -150.351424 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -45.822 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -563.126264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.691011 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.006 local terms energy: -147.540495 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -50.388 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -496.936188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.936188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.544026 (E_RNA) where: Base-Base interactions energy: -364.333 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.265 local terms energy: -133.945507 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -531.349827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.500522 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.296 local terms energy: -133.054684 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -474.361159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.361159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.192238 (E_RNA) where: Base-Base interactions energy: -352.526 where: short stacking energy: -125.160 Base-Backbone interact. energy: 0.743 local terms energy: -123.409436 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -427.005041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.005041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.166661 (E_RNA) where: Base-Base interactions energy: -320.148 where: short stacking energy: -115.043 Base-Backbone interact. energy: 2.213 local terms energy: -113.231577 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -322.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.439872 (E_RNA) where: Base-Base interactions energy: -246.689 where: short stacking energy: -78.272 Base-Backbone interact. energy: -0.100 local terms energy: -85.687648 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -570.855213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271764 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.015 local terms energy: -156.228852 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.463 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -582.649261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958172 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.012 local terms energy: -165.408162 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -570.194736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486687 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.001 local terms energy: -156.941622 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -558.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.606820 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.297 local terms energy: -154.609654 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -555.810848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.810848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235392 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.592 local terms energy: -144.435848 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -498.048080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.048080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.752527 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -144.141 Base-Backbone interact. energy: -1.430 local terms energy: -123.737414 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -520.394834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758129 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.529 local terms energy: -142.287034 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -459.365569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.365569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.238747 (E_RNA) where: Base-Base interactions energy: -327.095 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.837 local terms energy: -134.306722 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -427.827902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.827902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.056602 (E_RNA) where: Base-Base interactions energy: -320.492 where: short stacking energy: -117.511 Base-Backbone interact. energy: 1.275 local terms energy: -110.925098 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -312.041050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.041050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.171355 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -73.922 Base-Backbone interact. energy: 2.305 local terms energy: -97.962383 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -586.020906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347430 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.006 local terms energy: -167.754610 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -570.885606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.885606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081632 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.008 local terms energy: -155.766652 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -572.321553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.577577 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.001 local terms energy: -156.779691 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -565.803999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.803999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.927129 (E_RNA) where: Base-Base interactions energy: -403.267 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.540 local terms energy: -162.120264 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -561.401938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.401938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181903 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.006 local terms energy: -144.152063 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -513.302434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.302434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.494794 (E_RNA) where: Base-Base interactions energy: -376.281 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.062 local terms energy: -137.151511 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -35.649 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -467.981207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.252773 (E_RNA) where: Base-Base interactions energy: -341.887 where: short stacking energy: -130.134 Base-Backbone interact. energy: -0.068 local terms energy: -129.298412 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -508.898581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.898581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.285372 (E_RNA) where: Base-Base interactions energy: -373.665 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.854 local terms energy: -135.395048 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -410.111462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.111462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.696677 (E_RNA) where: Base-Base interactions energy: -314.650 where: short stacking energy: -112.465 Base-Backbone interact. energy: 2.181 local terms energy: -104.227977 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -319.196149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.196149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.331400 (E_RNA) where: Base-Base interactions energy: -235.255 where: short stacking energy: -80.199 Base-Backbone interact. energy: -0.636 local terms energy: -96.439683 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 13.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -588.023163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.023163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462848 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -165.847 Base-Backbone interact. energy: 0.030 local terms energy: -168.214258 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -580.073380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262507 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.775 local terms energy: -166.116430 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -570.944145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164155 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.049 local terms energy: -154.535460 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.094 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -564.892494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158390 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.001 local terms energy: -153.520982 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -570.651865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206545 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.001 local terms energy: -161.387725 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -502.808005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.808005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984421 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.181 local terms energy: -121.480146 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -476.508943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.508943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.718174 (E_RNA) where: Base-Base interactions energy: -333.021 where: short stacking energy: -121.585 Base-Backbone interact. energy: 0.189 local terms energy: -146.886717 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -498.220940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931624 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -137.161 Base-Backbone interact. energy: 0.670 local terms energy: -137.513729 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -391.683417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.683417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.970363 (E_RNA) where: Base-Base interactions energy: -297.131 where: short stacking energy: -119.184 Base-Backbone interact. energy: 3.254 local terms energy: -104.093456 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -288.703500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.703500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.199922 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -66.006 Base-Backbone interact. energy: 2.421 local terms energy: -99.683516 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 13.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -594.549775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.768166 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.000 local terms energy: -162.480512 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -583.046231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163225 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.001 local terms energy: -164.988283 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -573.611128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.611128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750499 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.002 local terms energy: -160.240765 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.420 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -558.336134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.574054 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.000 local terms energy: -147.145403 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -566.315684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460060 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.003 local terms energy: -160.048438 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -503.671391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.671391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.368863 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -142.875 Base-Backbone interact. energy: 1.411 local terms energy: -139.264445 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -516.388887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.388887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.958888 (E_RNA) where: Base-Base interactions energy: -373.618 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.295 local terms energy: -143.828922 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -470.667332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.667332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.274588 (E_RNA) where: Base-Base interactions energy: -338.206 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.409 local terms energy: -134.659592 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -339.407966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.407966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.792640 (E_RNA) where: Base-Base interactions energy: -242.274 where: short stacking energy: -87.031 Base-Backbone interact. energy: 6.045 local terms energy: -120.563995 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 17.385 (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: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -376.613343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.613343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.830256 (E_RNA) where: Base-Base interactions energy: -286.731 where: short stacking energy: -104.191 Base-Backbone interact. energy: 1.740 local terms energy: -99.775555 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -583.998523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129956 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.001 local terms energy: -166.392887 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -575.551380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787970 (E_RNA) where: Base-Base interactions energy: -416.464 where: short stacking energy: -163.949 Base-Backbone interact. energy: 0.107 local terms energy: -159.430150 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -572.503291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904502 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.001 local terms energy: -158.817335 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -561.406137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.651700 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -147.798769 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -553.077736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331056 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.003 local terms energy: -148.457919 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -525.218926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.218926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.074539 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -152.630 Base-Backbone interact. energy: -1.153 local terms energy: -138.163719 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -489.147076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.147076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926509 (E_RNA) where: Base-Base interactions energy: -352.063 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.311 local terms energy: -137.553357 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -472.051939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.051939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301900 (E_RNA) where: Base-Base interactions energy: -338.076 where: short stacking energy: -133.682 Base-Backbone interact. energy: 1.827 local terms energy: -140.052227 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -333.637885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.637885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.471960 (E_RNA) where: Base-Base interactions energy: -238.388 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.215 local terms energy: -104.868759 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -396.678675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.678675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.217690 (E_RNA) where: Base-Base interactions energy: -289.574 where: short stacking energy: -100.337 Base-Backbone interact. energy: 1.704 local terms energy: -114.347584 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -571.185087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457073 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -162.944 Base-Backbone interact. energy: 0.837 local terms energy: -156.582339 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -574.349147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788678 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.001 local terms energy: -153.030484 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -569.348298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.863717 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.123 local terms energy: -154.318628 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -556.845032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269680 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.001 local terms energy: -153.600256 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.707061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.707061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.925762 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -145.830 Base-Backbone interact. energy: 0.011 local terms energy: -149.487065 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -546.408664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.080466 (E_RNA) where: Base-Base interactions energy: -397.194 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.005 local terms energy: -149.881830 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.763 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -456.076935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.076935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.646708 (E_RNA) where: Base-Base interactions energy: -338.787 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.023 local terms energy: -121.836858 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -484.377427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.377427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.768888 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.261 local terms energy: -118.953615 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -390.671218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.671218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.998297 (E_RNA) where: Base-Base interactions energy: -292.076 where: short stacking energy: -111.162 Base-Backbone interact. energy: 0.327 local terms energy: -108.248673 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -309.742055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.742055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.929059 (E_RNA) where: Base-Base interactions energy: -233.419 where: short stacking energy: -72.335 Base-Backbone interact. energy: -1.448 local terms energy: -86.366498 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -574.013668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.013668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303144 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -158.484 Base-Backbone interact. energy: 0.079 local terms energy: -165.934856 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -577.326972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005881 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.239 local terms energy: -156.080831 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -572.879584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922892 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.126 local terms energy: -153.116796 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -51.214 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -551.329154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.329154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943354 (E_RNA) where: Base-Base interactions energy: -405.977 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.157 local terms energy: -146.663477 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -537.396049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.396049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.107221 (E_RNA) where: Base-Base interactions energy: -397.125 where: short stacking energy: -151.627 Base-Backbone interact. energy: 1.274 local terms energy: -142.522021 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -537.621280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.621280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.566886 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.418 local terms energy: -139.095143 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -470.734927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.734927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.686842 (E_RNA) where: Base-Base interactions energy: -346.992 where: short stacking energy: -130.079 Base-Backbone interact. energy: 0.874 local terms energy: -128.568246 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -488.463307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.463307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465408 (E_RNA) where: Base-Base interactions energy: -367.114 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.578 local terms energy: -121.773393 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -399.589388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.589388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.293796 (E_RNA) where: Base-Base interactions energy: -291.324 where: short stacking energy: -101.694 Base-Backbone interact. energy: 6.565 local terms energy: -117.534279 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -287.267849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.267849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.698874 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -67.983 Base-Backbone interact. energy: -0.556 local terms energy: -78.159704 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -586.621412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874332 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.001 local terms energy: -162.734046 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -578.306905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.075975 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.001 local terms energy: -164.251795 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -572.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123118 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -153.862 Base-Backbone interact. energy: 1.035 local terms energy: -161.987074 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -560.256306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948250 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.063 local terms energy: -149.046931 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -525.545151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845237 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -146.685 Base-Backbone interact. energy: -1.150 local terms energy: -128.020218 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -44.024 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -549.367254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050859 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.616 local terms energy: -136.282002 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -488.551069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.551069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.774293 (E_RNA) where: Base-Base interactions energy: -365.579 where: short stacking energy: -132.293 Base-Backbone interact. energy: 0.498 local terms energy: -124.693076 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -36.201 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -458.410472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.410472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.754376 (E_RNA) where: Base-Base interactions energy: -339.948 where: short stacking energy: -125.281 Base-Backbone interact. energy: -0.380 local terms energy: -120.426409 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -9.752 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -395.222471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.222471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.380076 (E_RNA) where: Base-Base interactions energy: -304.625 where: short stacking energy: -103.636 Base-Backbone interact. energy: 9.476 local terms energy: -105.230426 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 5.158 (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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -321.646498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.646498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.770485 (E_RNA) where: Base-Base interactions energy: -231.052 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.959 local terms energy: -107.759022 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 18.124 (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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -591.384225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852480 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.005 local terms energy: -162.944832 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -51.076 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: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -585.934031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.934031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225195 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.002 local terms energy: -167.065896 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -572.040132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.040132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040132 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.001 local terms energy: -153.426089 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: -0.000 (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: 63 Temperature: 1.050000 Total energy: -547.011121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579760 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.461 local terms energy: -148.982231 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -556.503607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185984 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.001 local terms energy: -155.649772 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -51.157 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -551.350349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.482080 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.007 local terms energy: -152.191549 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -494.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.601262 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.668 local terms energy: -130.589976 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 3.054 (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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -454.975000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.975000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.597554 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -113.386 Base-Backbone interact. energy: 1.019 local terms energy: -126.257709 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -385.853350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.853350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.046195 (E_RNA) where: Base-Base interactions energy: -286.610 where: short stacking energy: -101.474 Base-Backbone interact. energy: 0.254 local terms energy: -106.690394 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 7.193 (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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -313.668693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.668693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.314775 (E_RNA) where: Base-Base interactions energy: -227.278 where: short stacking energy: -80.860 Base-Backbone interact. energy: 3.477 local terms energy: -103.513308 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 13.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -586.599664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.656860 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.001 local terms energy: -169.530787 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.875 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: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -582.271178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.687601 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.000 local terms energy: -167.349822 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -571.180204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630292 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.000 local terms energy: -156.300828 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -50.662 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -546.318482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.318482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.882035 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.370 local terms energy: -147.136848 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -567.097519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492912 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.575 local terms energy: -160.777457 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -549.801385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.801385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290219 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.004 local terms energy: -140.146751 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -479.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824434 (E_RNA) where: Base-Base interactions energy: -348.676 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.287 local terms energy: -136.862073 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -489.434803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.434803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.230130 (E_RNA) where: Base-Base interactions energy: -362.859 where: short stacking energy: -134.835 Base-Backbone interact. energy: 4.249 local terms energy: -131.619273 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -372.934287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.934287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.723252 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -97.430 Base-Backbone interact. energy: -0.527 local terms energy: -103.728714 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -311.612440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.612440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.996787 (E_RNA) where: Base-Base interactions energy: -221.541 where: short stacking energy: -73.613 Base-Backbone interact. energy: -0.197 local terms energy: -103.258969 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 13.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -582.156701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.156701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204561 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.001 local terms energy: -164.831054 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -46.862 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: 65 Temperature: 0.950000 Total energy: -578.344750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591903 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.003 local terms energy: -159.763918 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -50.158 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -576.598931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619708 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.000 local terms energy: -159.735431 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -52.360 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -531.812046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.812046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180135 (E_RNA) where: Base-Base interactions energy: -398.664 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.416 local terms energy: -133.932705 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -44.813 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -552.213297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.213297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626781 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.002 local terms energy: -149.630759 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -482.403318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.403318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.716120 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -130.823 Base-Backbone interact. energy: 0.724 local terms energy: -130.469265 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -540.137443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.137443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.723661 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -153.748 Base-Backbone interact. energy: 0.075 local terms energy: -144.679559 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -494.727549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.727549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564728 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -136.164 Base-Backbone interact. energy: 2.095 local terms energy: -128.903818 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -336.111921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.111921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.920127 (E_RNA) where: Base-Base interactions energy: -250.219 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.447 local terms energy: -103.253665 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 17.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -303.014846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.014846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.278611 (E_RNA) where: Base-Base interactions energy: -211.373 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.246 local terms energy: -104.659309 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 13.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -579.382783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615728 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.000 local terms energy: -154.410643 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.852 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -579.404219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007692 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.125 local terms energy: -160.177954 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -580.142238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.992412 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.003 local terms energy: -160.744881 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -538.066498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.066498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691690 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.566 local terms energy: -144.794791 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -554.423841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.791669 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.044 local terms energy: -153.149483 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -490.979776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.979776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.799423 (E_RNA) where: Base-Base interactions energy: -349.104 where: short stacking energy: -133.805 Base-Backbone interact. energy: 0.989 local terms energy: -146.683964 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -535.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.437250 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.022 local terms energy: -138.562014 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -491.869819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.869819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.413557 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -135.785 Base-Backbone interact. energy: 1.020 local terms energy: -120.675913 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -343.576212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.576212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.523064 (E_RNA) where: Base-Base interactions energy: -246.120 where: short stacking energy: -85.169 Base-Backbone interact. energy: -1.099 local terms energy: -105.303881 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 8.947 (S_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: 66 Temperature: 1.350000 Total energy: -310.375672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.375672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.582859 (E_RNA) where: Base-Base interactions energy: -230.681 where: short stacking energy: -84.628 Base-Backbone interact. energy: 4.180 local terms energy: -101.081856 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 17.207 (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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -576.282419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338518 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.000985 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.641 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: 67 Temperature: 0.950000 Total energy: -579.059321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.059321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326347 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.043 local terms energy: -165.299228 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -572.152100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.152100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378302 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.125 local terms energy: -155.287648 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -570.598072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929033 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.480 local terms energy: -160.143182 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -539.810860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024211 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.136 local terms energy: -138.460029 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -545.685284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308590 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.003 local terms energy: -140.909110 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -475.550261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.550261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.721119 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.940 local terms energy: -128.024063 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -480.575224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.575224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.868501 (E_RNA) where: Base-Base interactions energy: -368.783 where: short stacking energy: -136.615 Base-Backbone interact. energy: 3.891 local terms energy: -119.374332 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -371.446720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.446720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.713763 (E_RNA) where: Base-Base interactions energy: -271.797 where: short stacking energy: -102.177 Base-Backbone interact. energy: 2.482 local terms energy: -110.398862 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 8.267 (S_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: 67 Temperature: 1.350000 Total energy: -292.238737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.238737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.893834 (E_RNA) where: Base-Base interactions energy: -209.831 where: short stacking energy: -67.691 Base-Backbone interact. energy: 0.513 local terms energy: -99.576080 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 16.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -581.456546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851213 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.004 local terms energy: -160.245881 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -575.906814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183412 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.001 local terms energy: -158.633643 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -577.338835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521078 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.294 local terms energy: -171.011482 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -51.005 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -573.989546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.651851 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.004 local terms energy: -164.413108 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -548.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.759102 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.167 local terms energy: -149.012887 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -532.652072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121655 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.311 local terms energy: -153.475367 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -492.266447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.077730 (E_RNA) where: Base-Base interactions energy: -349.663 where: short stacking energy: -130.545 Base-Backbone interact. energy: -0.677 local terms energy: -143.737645 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -477.386790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.386790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.987518 (E_RNA) where: Base-Base interactions energy: -343.482 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.246 local terms energy: -135.260000 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -403.084976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.084976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573824 (E_RNA) where: Base-Base interactions energy: -309.808 where: short stacking energy: -111.569 Base-Backbone interact. energy: -1.144 local terms energy: -93.621934 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -305.524594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.524594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.392066 (E_RNA) where: Base-Base interactions energy: -213.174 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.085 local terms energy: -104.513810 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -586.031214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.031214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205855 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.002 local terms energy: -166.577989 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -576.626196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051196 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -163.663620 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -579.082301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541068 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.003 local terms energy: -158.932024 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -565.885148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357815 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.004 local terms energy: -159.072126 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -567.009483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576770 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.638 local terms energy: -156.011576 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -518.339367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.339367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233837 (E_RNA) where: Base-Base interactions energy: -385.839 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.092 local terms energy: -135.440757 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -486.350224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.182053 (E_RNA) where: Base-Base interactions energy: -359.497 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.154 local terms energy: -128.065127 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -470.786606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.786606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.724163 (E_RNA) where: Base-Base interactions energy: -347.092 where: short stacking energy: -131.114 Base-Backbone interact. energy: 0.928 local terms energy: -126.560046 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -412.577324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.577324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.561751 (E_RNA) where: Base-Base interactions energy: -306.823 where: short stacking energy: -113.166 Base-Backbone interact. energy: -0.350 local terms energy: -110.389094 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -306.305240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.305240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.161649 (E_RNA) where: Base-Base interactions energy: -228.999 where: short stacking energy: -89.450 Base-Backbone interact. energy: -1.267 local terms energy: -105.204598 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 28.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -585.833540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508105 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.001 local terms energy: -167.598343 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -575.867452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617344 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.004 local terms energy: -154.897481 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -558.953776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.051765 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.008 local terms energy: -149.524102 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.568 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -569.037464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.148247 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.002 local terms energy: -162.236288 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -564.410948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761716 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.002 local terms energy: -154.738157 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.115 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -530.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.500516 (E_RNA) where: Base-Base interactions energy: -380.874 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.375 local terms energy: -150.371767 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -474.939280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.939280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.964624 (E_RNA) where: Base-Base interactions energy: -348.848 where: short stacking energy: -129.702 Base-Backbone interact. energy: 0.807 local terms energy: -128.923404 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -469.500366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.500366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.079456 (E_RNA) where: Base-Base interactions energy: -350.207 where: short stacking energy: -131.702 Base-Backbone interact. energy: 3.560 local terms energy: -125.432334 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -384.563563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.563563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.326470 (E_RNA) where: Base-Base interactions energy: -281.354 where: short stacking energy: -94.056 Base-Backbone interact. energy: -1.329 local terms energy: -108.643356 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -280.354779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.354779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.317543 (E_RNA) where: Base-Base interactions energy: -213.702 where: short stacking energy: -72.492 Base-Backbone interact. energy: 0.635 local terms energy: -93.250723 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 25.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -587.100164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440925 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.001 local terms energy: -162.982338 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -574.943234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153482 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.003 local terms energy: -159.806294 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -565.461634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.461634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664734 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.003 local terms energy: -146.769570 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -569.983379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.983379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328439 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.292 local terms energy: -156.196910 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.156 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -560.289469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703225 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.004 local terms energy: -154.018355 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.785 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -512.358939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.358939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093459 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -150.013 Base-Backbone interact. energy: 0.457 local terms energy: -128.400536 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -473.378849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.378849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.158593 (E_RNA) where: Base-Base interactions energy: -346.021 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.259 local terms energy: -128.878802 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -485.428161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.428161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928317 (E_RNA) where: Base-Base interactions energy: -351.968 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.422 local terms energy: -136.538720 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -379.611715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.611715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.868086 (E_RNA) where: Base-Base interactions energy: -283.732 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.122 local terms energy: -104.013201 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -342.211539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.211539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.506380 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -82.119 Base-Backbone interact. energy: 0.591 local terms energy: -96.502537 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -585.484021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.079066 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.001 local terms energy: -165.702070 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -575.577445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724704 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.012 local terms energy: -161.123175 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -580.147317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493276 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.003 local terms energy: -164.123679 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -554.229298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.229298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.098779 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.001 local terms energy: -154.431838 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -563.913513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.913513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567595 (E_RNA) where: Base-Base interactions energy: -406.122 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.292 local terms energy: -158.153330 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -501.642611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.642611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167986 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -135.777 Base-Backbone interact. energy: 0.775 local terms energy: -124.672982 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -504.598145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.355579 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -143.119 Base-Backbone interact. energy: 0.124 local terms energy: -128.053334 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -474.515680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.515680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.861205 (E_RNA) where: Base-Base interactions energy: -339.384 where: short stacking energy: -122.835 Base-Backbone interact. energy: -0.009 local terms energy: -136.467776 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -361.533284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.533284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.776475 (E_RNA) where: Base-Base interactions energy: -274.494 where: short stacking energy: -105.371 Base-Backbone interact. energy: 3.837 local terms energy: -100.119693 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -393.279420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.279420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.680793 (E_RNA) where: Base-Base interactions energy: -296.002 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.056 local terms energy: -105.622514 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -588.226562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860067 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.211 local terms energy: -165.867965 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -579.931008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.931008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337283 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.050 local terms energy: -166.996483 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -568.806503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112248 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.006 local terms energy: -155.727954 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -568.140488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.601256 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.002 local terms energy: -170.622594 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -565.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958943 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.122 local terms energy: -152.685010 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.304 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: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -522.655920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.655920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.952415 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.055 local terms energy: -130.431066 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -502.962937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.962937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.282604 (E_RNA) where: Base-Base interactions energy: -363.947 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.085 local terms energy: -141.250475 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -474.382830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.382830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.632402 (E_RNA) where: Base-Base interactions energy: -346.584 where: short stacking energy: -133.817 Base-Backbone interact. energy: 1.767 local terms energy: -131.815280 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -376.199403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.199403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649862 (E_RNA) where: Base-Base interactions energy: -283.600 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.147 local terms energy: -102.173710 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -464.368105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.368105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.197642 (E_RNA) where: Base-Base interactions energy: -338.806 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.998 local terms energy: -125.394315 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -38.304 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -582.083408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.083408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412595 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.002 local terms energy: -160.659336 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -572.421360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638624 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.002 local terms energy: -158.199159 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -574.008150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220703 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.003 local terms energy: -161.882850 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -564.317810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.317810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766446 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.134 local terms energy: -150.429359 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -552.684060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731643 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.000 local terms energy: -144.001781 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -48.860 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: 74 Temperature: 1.150000 Total energy: -529.373365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.719512 (E_RNA) where: Base-Base interactions energy: -395.587 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.167 local terms energy: -133.965549 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -44.390 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -500.395941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.395941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.562006 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -145.912 Base-Backbone interact. energy: 5.327 local terms energy: -131.506041 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -467.382704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.382704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.968603 (E_RNA) where: Base-Base interactions energy: -340.715 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.494 local terms energy: -129.760189 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -459.379782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.579515 (E_RNA) where: Base-Base interactions energy: -338.522 where: short stacking energy: -127.965 Base-Backbone interact. energy: -2.006 local terms energy: -125.051539 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -356.010291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.010291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472200 (E_RNA) where: Base-Base interactions energy: -256.322 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.259 local terms energy: -107.097850 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -578.349955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447153 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.160 local terms energy: -157.299893 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -577.550579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312537 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.123 local terms energy: -167.025028 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -579.178292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745239 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -159.619 Base-Backbone interact. energy: 2.345 local terms energy: -167.451879 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -571.647204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.647204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964860 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.001 local terms energy: -154.773609 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -560.658721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002709 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.581 local terms energy: -163.215283 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -519.372555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.372555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818711 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.028 local terms energy: -133.297821 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -42.074 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -493.099874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.099874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.148870 (E_RNA) where: Base-Base interactions energy: -355.481 where: short stacking energy: -133.682 Base-Backbone interact. energy: -1.184 local terms energy: -139.483525 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -456.840508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.840508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.192204 (E_RNA) where: Base-Base interactions energy: -335.087 where: short stacking energy: -115.759 Base-Backbone interact. energy: 1.324 local terms energy: -127.428626 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -471.298575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.298575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.188046 (E_RNA) where: Base-Base interactions energy: -357.710 where: short stacking energy: -129.317 Base-Backbone interact. energy: -0.528 local terms energy: -113.950259 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -327.885024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.885024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.793320 (E_RNA) where: Base-Base interactions energy: -253.825 where: short stacking energy: -96.321 Base-Backbone interact. energy: 3.401 local terms energy: -94.369528 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 16.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -579.156016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500757 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.043 local terms energy: -152.855837 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -584.164297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.164297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634374 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.001 local terms energy: -154.576099 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -569.054225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.224871 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.004 local terms energy: -144.016776 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -566.152588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515184 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.002 local terms energy: -151.103064 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -542.420500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.420500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.753414 (E_RNA) where: Base-Base interactions energy: -389.465 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.022 local terms energy: -154.283494 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -546.217009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.217009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.915214 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.006 local terms energy: -156.975487 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -501.006298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.006298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.599808 (E_RNA) where: Base-Base interactions energy: -361.011 where: short stacking energy: -133.701 Base-Backbone interact. energy: 1.050 local terms energy: -144.638402 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -453.200676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.200676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.573971 (E_RNA) where: Base-Base interactions energy: -349.834 where: short stacking energy: -132.428 Base-Backbone interact. energy: 1.298 local terms energy: -111.037909 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -461.615841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.615841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.710615 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.260 local terms energy: -129.757193 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -345.078440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.078440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.477798 (E_RNA) where: Base-Base interactions energy: -248.645 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.643 local terms energy: -104.881006 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -577.952648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312145 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.001 local terms energy: -156.478444 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -583.455894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739010 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -166.811 Base-Backbone interact. energy: 0.186 local terms energy: -167.416060 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -576.786076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877753 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.004 local terms energy: -161.107428 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.165 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -569.111790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.193430 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.002 local terms energy: -154.517688 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -540.957792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.957792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.117213 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.015 local terms energy: -143.154534 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.077 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -560.659342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866473 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.004 local terms energy: -151.544749 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -507.393560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.393560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.447688 (E_RNA) where: Base-Base interactions energy: -375.464 where: short stacking energy: -134.575 Base-Backbone interact. energy: 4.941 local terms energy: -137.924170 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -470.820495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.820495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.866196 (E_RNA) where: Base-Base interactions energy: -345.525 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.385 local terms energy: -125.956149 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 1.046 (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: 77 Temperature: 1.300000 Total energy: -448.063726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.063726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.961045 (E_RNA) where: Base-Base interactions energy: -323.134 where: short stacking energy: -123.927 Base-Backbone interact. energy: 2.103 local terms energy: -133.929793 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 6.897 (S_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: 77 Temperature: 1.350000 Total energy: -338.166451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.851731 (E_RNA) where: Base-Base interactions energy: -246.182 where: short stacking energy: -92.922 Base-Backbone interact. energy: -1.436 local terms energy: -101.233095 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -587.036813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.681504 (E_RNA) where: Base-Base interactions energy: -418.732 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.004 local terms energy: -168.979247 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -574.051853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072944 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.003 local terms energy: -158.696755 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.161 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -574.667697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.224837 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.216 local terms energy: -161.615936 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -565.239001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.239001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277864 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.002 local terms energy: -147.215931 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -561.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672589 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.002 local terms energy: -162.133716 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -523.805822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.805822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.083728 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.007 local terms energy: -136.147610 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -506.092558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.002544 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -144.832 Base-Backbone interact. energy: 1.227 local terms energy: -139.893013 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -488.044450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.044450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.370113 (E_RNA) where: Base-Base interactions energy: -351.709 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.088 local terms energy: -137.573130 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -436.975688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.975688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.496921 (E_RNA) where: Base-Base interactions energy: -316.699 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.035 local terms energy: -123.763056 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -356.354047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.354047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.590573 (E_RNA) where: Base-Base interactions energy: -254.264 where: short stacking energy: -93.110 Base-Backbone interact. energy: 1.926 local terms energy: -115.252547 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 11.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -592.455336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688822 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -157.984 Base-Backbone interact. energy: 0.175 local terms energy: -173.528195 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -52.498 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -576.461168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844358 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.293 local terms energy: -160.761137 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -571.928177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.928177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166733 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.001 local terms energy: -159.364224 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -569.993493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174811 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.003 local terms energy: -162.093028 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -559.894506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188830 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.002 local terms energy: -143.150465 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -535.730097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.730097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030618 (E_RNA) where: Base-Base interactions energy: -397.642 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.004 local terms energy: -138.970373 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -493.365731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.365731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.258908 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -141.419 Base-Backbone interact. energy: 1.327 local terms energy: -128.894334 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -475.995974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.995974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.537154 (E_RNA) where: Base-Base interactions energy: -349.001 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.011 local terms energy: -127.525184 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -417.784076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.784076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.870670 (E_RNA) where: Base-Base interactions energy: -312.460 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.084 local terms energy: -112.327103 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 7.087 (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: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -326.241256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.241256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.807211 (E_RNA) where: Base-Base interactions energy: -244.043 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.376 local terms energy: -98.387510 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 16.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -589.332055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.332055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.598129 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.012 local terms energy: -164.827869 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -580.355756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.544123 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.001 local terms energy: -161.997414 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -566.341126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579111 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.167 local terms energy: -154.323259 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -564.113747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616394 (E_RNA) where: Base-Base interactions energy: -405.550 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.001 local terms energy: -159.991241 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -556.742190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.011859 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.580 local terms energy: -147.063075 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -530.126416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.737150 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.002 local terms energy: -143.552881 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -482.954148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.954148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.878730 (E_RNA) where: Base-Base interactions energy: -344.306 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.216 local terms energy: -142.357328 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -485.274586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.274586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.189849 (E_RNA) where: Base-Base interactions energy: -352.362 where: short stacking energy: -126.800 Base-Backbone interact. energy: -0.678 local terms energy: -137.150468 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -410.426005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.426005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.272989 (E_RNA) where: Base-Base interactions energy: -302.882 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.086 local terms energy: -114.305040 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -331.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.269563 (E_RNA) where: Base-Base interactions energy: -238.866 where: short stacking energy: -93.586 Base-Backbone interact. energy: 0.449 local terms energy: -106.852850 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -583.185393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.185393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243711 (E_RNA) where: Base-Base interactions energy: -425.551 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.001 local terms energy: -158.499262 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -579.179754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.179754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218680 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.245 local terms energy: -158.361930 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.297 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -575.995348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184794 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.002 local terms energy: -157.627987 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.499 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: 81 Temperature: 1.050000 Total energy: -578.878398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.878398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036732 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -158.903261 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -552.978417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118543 (E_RNA) where: Base-Base interactions energy: -402.820 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.002 local terms energy: -152.331565 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -537.820137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.820137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439472 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.159 local terms energy: -143.997244 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -492.910794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.685271 (E_RNA) where: Base-Base interactions energy: -361.533 where: short stacking energy: -136.718 Base-Backbone interact. energy: 0.465 local terms energy: -133.617003 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -474.892769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.892769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.448704 (E_RNA) where: Base-Base interactions energy: -344.194 where: short stacking energy: -129.114 Base-Backbone interact. energy: -0.002 local terms energy: -132.252490 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 1.556 (S_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: 81 Temperature: 1.300000 Total energy: -435.317639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.317639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.414135 (E_RNA) where: Base-Base interactions energy: -324.238 where: short stacking energy: -113.856 Base-Backbone interact. energy: 0.039 local terms energy: -113.215122 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -314.132422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.132422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.760494 (E_RNA) where: Base-Base interactions energy: -213.823 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.773 local terms energy: -112.164135 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 12.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -594.742922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792732 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.001 local terms energy: -166.263996 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -585.451405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833607 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.001 local terms energy: -165.319652 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -564.392143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911153 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.010 local terms energy: -150.418745 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -564.817643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484788 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.001 local terms energy: -148.784635 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -553.526646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424669 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.014 local terms energy: -157.123093 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -542.555539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.978172 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.005 local terms energy: -132.082489 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -499.098064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.098064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732405 (E_RNA) where: Base-Base interactions energy: -373.203 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.050 local terms energy: -127.479156 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -474.825883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.825883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.948033 (E_RNA) where: Base-Base interactions energy: -345.262 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.004 local terms energy: -134.148011 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -418.264525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.264525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.010559 (E_RNA) where: Base-Base interactions energy: -314.349 where: short stacking energy: -119.055 Base-Backbone interact. energy: -0.245 local terms energy: -114.415660 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -309.744316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.744316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.114578 (E_RNA) where: Base-Base interactions energy: -217.333 where: short stacking energy: -85.321 Base-Backbone interact. energy: 1.516 local terms energy: -109.296887 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 15.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -589.290407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561577 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.001 local terms energy: -165.518321 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -571.884954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196681 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.003 local terms energy: -157.224711 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.830 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -576.707729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234934 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.001 local terms energy: -162.401281 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -564.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877673 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.006 local terms energy: -161.047368 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -554.779540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.779540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084081 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.101 local terms energy: -151.382934 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.064 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: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -552.899193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.518976 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.000 local terms energy: -145.666261 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -483.344813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.344813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.075349 (E_RNA) where: Base-Base interactions energy: -356.451 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.090 local terms energy: -129.534274 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -482.886825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.886825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070816 (E_RNA) where: Base-Base interactions energy: -352.105 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.175 local terms energy: -134.887705 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -388.651585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.651585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.993856 (E_RNA) where: Base-Base interactions energy: -281.510 where: short stacking energy: -110.059 Base-Backbone interact. energy: 0.066 local terms energy: -116.549705 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -325.131272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.131272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.790129 (E_RNA) where: Base-Base interactions energy: -234.439 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.077 local terms energy: -100.273697 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -583.743991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.743991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750068 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.001 local terms energy: -163.889875 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -579.162887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.162887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473484 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.000 local terms energy: -158.576739 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -575.443204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640277 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.003 local terms energy: -160.076229 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -567.194242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.194242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804271 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.012 local terms energy: -158.856602 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -565.124570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562634 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.011 local terms energy: -156.742029 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -554.745254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.745254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164217 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.002 local terms energy: -150.307940 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -49.883 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -477.271179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.271179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.350668 (E_RNA) where: Base-Base interactions energy: -341.719 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.693 local terms energy: -138.862683 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -481.792598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.792598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.928630 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -128.752 Base-Backbone interact. energy: 6.424 local terms energy: -147.713066 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -407.668911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.668911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.357377 (E_RNA) where: Base-Base interactions energy: -295.779 where: short stacking energy: -111.002 Base-Backbone interact. energy: -1.399 local terms energy: -116.179954 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -330.940386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.411523 (E_RNA) where: Base-Base interactions energy: -243.051 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.016 local terms energy: -96.344408 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 8.471 (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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -586.557336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017127 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.001 local terms energy: -165.818074 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -583.926681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063115 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.000 local terms energy: -159.062621 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -49.947 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -567.660690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.660690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890167 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.576 local terms energy: -157.795449 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.179 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -571.674689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970285 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.013 local terms energy: -162.524634 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -557.397833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952238 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -162.128 Base-Backbone interact. energy: 3.735 local terms energy: -155.465397 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -481.088445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.088445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.084177 (E_RNA) where: Base-Base interactions energy: -357.146 where: short stacking energy: -126.590 Base-Backbone interact. energy: 2.088 local terms energy: -127.764742 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -535.531040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429573 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.013 local terms energy: -147.893555 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -48.038 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -443.928194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.928194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.378037 (E_RNA) where: Base-Base interactions energy: -320.794 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.033 local terms energy: -129.551118 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -465.697903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.697903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.458978 (E_RNA) where: Base-Base interactions energy: -339.226 where: short stacking energy: -121.916 Base-Backbone interact. energy: 0.421 local terms energy: -128.654266 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -348.421550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.421550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.089688 (E_RNA) where: Base-Base interactions energy: -255.525 where: short stacking energy: -87.588 Base-Backbone interact. energy: -1.242 local terms energy: -104.323082 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 12.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -585.000561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348775 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.002 local terms energy: -156.407630 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -586.699050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967400 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.000 local terms energy: -168.662354 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -575.875749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279135 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.158 local terms energy: -164.419310 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.168 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: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -566.569076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948354 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.003 local terms energy: -147.981756 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -549.770942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.770942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.003077 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.000 local terms energy: -145.988947 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -493.147563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.965583 (E_RNA) where: Base-Base interactions energy: -363.347 where: short stacking energy: -126.057 Base-Backbone interact. energy: -0.296 local terms energy: -132.322215 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -544.010230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.483059 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.009 local terms energy: -149.154052 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -438.216567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.216567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.186197 (E_RNA) where: Base-Base interactions energy: -314.703 where: short stacking energy: -107.276 Base-Backbone interact. energy: 0.651 local terms energy: -130.134268 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -460.579623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.579623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.004186 (E_RNA) where: Base-Base interactions energy: -344.662 where: short stacking energy: -133.481 Base-Backbone interact. energy: 3.565 local terms energy: -122.906895 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -360.264674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.264674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.427241 (E_RNA) where: Base-Base interactions energy: -271.732 where: short stacking energy: -94.480 Base-Backbone interact. energy: 2.162 local terms energy: -97.857669 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -585.444842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.444842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.581562 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.001 local terms energy: -167.834171 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -52.420 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -577.315113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588008 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.001 local terms energy: -162.229124 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.020 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -576.434315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506023 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.000 local terms energy: -156.675837 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.398 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -551.909077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.909077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158731 (E_RNA) where: Base-Base interactions energy: -408.461 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.001 local terms energy: -143.696375 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -49.351 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -565.484388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.484388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.798984 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.005 local terms energy: -157.597646 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -549.615056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.615056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.130496 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.001 local terms energy: -146.110632 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -485.322739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.322739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.569792 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -137.127 Base-Backbone interact. energy: 1.624 local terms energy: -142.219575 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -461.142678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.142678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.719625 (E_RNA) where: Base-Base interactions energy: -325.842 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.546 local terms energy: -139.331751 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -442.056754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.056754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.706379 (E_RNA) where: Base-Base interactions energy: -329.584 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.096 local terms energy: -116.026379 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 3.650 (S_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: 87 Temperature: 1.350000 Total energy: -360.576262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.396687 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -89.898 Base-Backbone interact. energy: 1.040 local terms energy: -99.829035 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -592.465889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802756 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.122 local terms energy: -159.823203 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -580.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861203 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.003 local terms energy: -160.102578 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -576.858402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210219 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.000 local terms energy: -160.990404 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -560.632544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766295 (E_RNA) where: Base-Base interactions energy: -410.646 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.007 local terms energy: -150.113505 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -560.559514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062794 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.001 local terms energy: -144.907295 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -549.695443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285861 (E_RNA) where: Base-Base interactions energy: -405.020 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.002 local terms energy: -145.263956 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -485.902422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.902422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.717977 (E_RNA) where: Base-Base interactions energy: -362.031 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.216 local terms energy: -125.471028 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -475.071930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.071930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.707856 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -126.440 Base-Backbone interact. energy: 2.531 local terms energy: -138.436745 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -363.122719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.122719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.542283 (E_RNA) where: Base-Base interactions energy: -260.039 where: short stacking energy: -92.447 Base-Backbone interact. energy: -0.205 local terms energy: -115.297957 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 12.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -406.640142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.640142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.560165 (E_RNA) where: Base-Base interactions energy: -294.323 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.561 local terms energy: -118.676028 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -595.644524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139759 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.156 local terms energy: -167.280277 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -581.434787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.744683 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.012 local terms energy: -168.534007 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -567.292667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495139 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.002 local terms energy: -162.711340 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -558.312701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.312701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836995 (E_RNA) where: Base-Base interactions energy: -417.700 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.002 local terms energy: -141.739343 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -559.431442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633515 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.004 local terms energy: -151.849863 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -548.055632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.055632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.424738 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.491 local terms energy: -141.743535 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.336 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -489.824204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.824204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.262102 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -139.072 Base-Backbone interact. energy: 0.983 local terms energy: -130.001780 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -467.419643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.419643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.842156 (E_RNA) where: Base-Base interactions energy: -340.091 where: short stacking energy: -123.680 Base-Backbone interact. energy: 0.854 local terms energy: -130.604734 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -351.797023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.797023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.624653 (E_RNA) where: Base-Base interactions energy: -253.643 where: short stacking energy: -90.588 Base-Backbone interact. energy: 2.116 local terms energy: -109.097878 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 8.828 (S_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: 89 Temperature: 1.350000 Total energy: -398.870881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.870881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.921930 (E_RNA) where: Base-Base interactions energy: -302.207 where: short stacking energy: -98.420 Base-Backbone interact. energy: 0.480 local terms energy: -103.194609 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -583.130293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280307 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.001 local terms energy: -158.085584 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -49.760 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -573.330840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523245 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.001 local terms energy: -160.670747 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -568.702640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186122 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.002 local terms energy: -151.300174 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -566.941699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425647 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.007 local terms energy: -160.383061 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.154 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -564.502089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702112 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.001 local terms energy: -144.675831 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.413 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: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -549.824832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224122 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.042 local terms energy: -137.155284 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.967 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -468.018323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.018323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.794252 (E_RNA) where: Base-Base interactions energy: -337.749 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.883 local terms energy: -132.293264 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -486.454566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.454566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.294014 (E_RNA) where: Base-Base interactions energy: -349.754 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.417 local terms energy: -141.123534 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -450.601447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.601447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.520792 (E_RNA) where: Base-Base interactions energy: -328.073 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.508 local terms energy: -126.939037 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -325.738254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.738254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.197558 (E_RNA) where: Base-Base interactions energy: -241.441 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.116 local terms energy: -97.657715 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 13.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -582.401454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.401454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587588 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.002 local terms energy: -153.358521 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -572.873571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334211 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.125 local terms energy: -158.021836 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -567.426628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855150 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.001 local terms energy: -152.798924 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -565.864617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.864617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120421 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.001 local terms energy: -156.383354 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.597 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -551.044516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.044516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345326 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.002 local terms energy: -146.890736 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.282 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -560.100738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413398 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.651 local terms energy: -159.157339 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.677 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -472.706483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.538701 (E_RNA) where: Base-Base interactions energy: -342.767 where: short stacking energy: -124.672 Base-Backbone interact. energy: 5.446 local terms energy: -139.779001 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -462.736435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.736435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.632472 (E_RNA) where: Base-Base interactions energy: -357.963 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.013 local terms energy: -106.656274 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -493.025889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.025889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.922505 (E_RNA) where: Base-Base interactions energy: -369.373 where: short stacking energy: -137.659 Base-Backbone interact. energy: 3.119 local terms energy: -127.668353 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -321.158336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.158336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.688489 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -104.698 Base-Backbone interact. energy: 1.061 local terms energy: -85.689999 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -581.277289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725472 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.001 local terms energy: -156.017317 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -573.953331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204170 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.025 local terms energy: -150.556828 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -51.078 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -568.657380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.657380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088372 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.042 local terms energy: -150.125608 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -579.483657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708121 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.520 local terms energy: -171.513564 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.927 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -553.806008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.806008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.435443 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.001 local terms energy: -157.749947 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -553.591987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.591987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130903 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.044 local terms energy: -152.660742 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -491.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.487883 (E_RNA) where: Base-Base interactions energy: -363.174 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.161 local terms energy: -131.152334 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -461.340839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.340839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.583079 (E_RNA) where: Base-Base interactions energy: -345.130 where: short stacking energy: -129.246 Base-Backbone interact. energy: 0.530 local terms energy: -122.983698 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -482.506748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.506748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.052693 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -136.251 Base-Backbone interact. energy: 1.683 local terms energy: -128.130058 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -328.831465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.831465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.270931 (E_RNA) where: Base-Base interactions energy: -248.045 where: short stacking energy: -81.189 Base-Backbone interact. energy: -0.553 local terms energy: -96.672023 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 16.439 (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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -582.269439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.511206 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.001 local terms energy: -166.696634 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -586.517213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610013 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.047 local terms energy: -158.523992 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.871 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -571.629340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974850 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.004 local terms energy: -157.389991 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -566.116758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418726 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.199 local terms energy: -155.993080 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -51.821 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -565.426669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.426669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.511504 (E_RNA) where: Base-Base interactions energy: -411.359 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.007 local terms energy: -154.303863 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -542.716505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.716505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073214 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.002 local terms energy: -149.846208 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.633 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -483.105338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.105338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.708488 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.243 local terms energy: -131.785009 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -482.197479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.197479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.444311 (E_RNA) where: Base-Base interactions energy: -350.891 where: short stacking energy: -128.849 Base-Backbone interact. energy: 0.333 local terms energy: -132.886068 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -456.269329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.269329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.435694 (E_RNA) where: Base-Base interactions energy: -326.766 where: short stacking energy: -120.726 Base-Backbone interact. energy: -0.226 local terms energy: -131.442908 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -325.064734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.064734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.361811 (E_RNA) where: Base-Base interactions energy: -246.152 where: short stacking energy: -86.697 Base-Backbone interact. energy: 1.654 local terms energy: -92.864336 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 12.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -587.561424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.561424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720058 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.566462 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.199 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -573.376130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.865914 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.280 local terms energy: -158.260627 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -576.847649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116663 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.002 local terms energy: -162.747731 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -567.275584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.275584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458380 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.002 local terms energy: -155.644332 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -567.376198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.376198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598866 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.294 local terms energy: -153.877346 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.905 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -553.657474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135894 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.006 local terms energy: -152.174033 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.880 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -486.418578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.154010 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -130.337 Base-Backbone interact. energy: 0.241 local terms energy: -127.009267 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -496.944299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.944299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.352193 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -140.639 Base-Backbone interact. energy: -0.357 local terms energy: -126.855278 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -466.553751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.553751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.623215 (E_RNA) where: Base-Base interactions energy: -345.720 where: short stacking energy: -129.375 Base-Backbone interact. energy: 1.598 local terms energy: -126.501358 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -335.062880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.062880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.080360 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.369 local terms energy: -91.899091 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -586.243070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654301 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.123 local terms energy: -169.685997 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.197 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -575.459470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925772 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.018 local terms energy: -155.817592 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -573.103892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333667 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.241 local terms energy: -154.640933 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -569.591829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938634 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.000 local terms energy: -162.357606 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -556.071272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.071272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.113645 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.036 local terms energy: -149.851149 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -504.546360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.546360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928304 (E_RNA) where: Base-Base interactions energy: -359.337 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.224 local terms energy: -148.367197 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -539.141513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648673 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.036 local terms energy: -147.329523 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -473.476916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.476916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.094952 (E_RNA) where: Base-Base interactions energy: -347.480 where: short stacking energy: -130.941 Base-Backbone interact. energy: 0.111 local terms energy: -129.240152 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -485.187675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.187675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.135931 (E_RNA) where: Base-Base interactions energy: -351.594 where: short stacking energy: -128.738 Base-Backbone interact. energy: -0.015 local terms energy: -135.526669 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -354.409942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.409942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.289638 (E_RNA) where: Base-Base interactions energy: -269.226 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.466 local terms energy: -102.598088 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 17.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -588.240112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460854 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.172 local terms energy: -166.671243 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -567.981005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038784 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.002 local terms energy: -146.842526 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -46.243 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: 96 Temperature: 1.000000 Total energy: -574.072221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.199649 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.006 local terms energy: -158.266759 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -573.507295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918885 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.003 local terms energy: -161.291510 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -559.120206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.120206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.528768 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.001 local terms energy: -146.455650 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -523.125223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.125223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583000 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.092 local terms energy: -139.211762 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -39.589 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -549.193613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.709713 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.002 local terms energy: -140.321045 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -467.675641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.675641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.795389 (E_RNA) where: Base-Base interactions energy: -349.260 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.004 local terms energy: -123.195788 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -522.102296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.102296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.507278 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.099 local terms energy: -138.355716 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -356.943027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.943027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.705963 (E_RNA) where: Base-Base interactions energy: -266.200 where: short stacking energy: -90.421 Base-Backbone interact. energy: -0.780 local terms energy: -100.726522 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 10.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -581.137780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.137780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443934 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.001 local terms energy: -168.930986 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -579.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.303413 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.174 local terms energy: -162.186307 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -570.375831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479144 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -156.235 Base-Backbone interact. energy: 1.033 local terms energy: -157.803808 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.339 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -566.962153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.270593 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.001 local terms energy: -156.586312 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -557.392623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.392623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.650984 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.001 local terms energy: -154.816806 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.059 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -553.117073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834773 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.001 local terms energy: -161.501246 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -49.952 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -512.840864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.840864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.497191 (E_RNA) where: Base-Base interactions energy: -374.243 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.036 local terms energy: -139.218544 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -536.312965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.312965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961240 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -143.970 Base-Backbone interact. energy: 1.022 local terms energy: -150.723711 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -473.633851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.633851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.026443 (E_RNA) where: Base-Base interactions energy: -350.175 where: short stacking energy: -133.455 Base-Backbone interact. energy: 0.325 local terms energy: -129.196788 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -347.323841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.323841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.468204 (E_RNA) where: Base-Base interactions energy: -258.923 where: short stacking energy: -89.522 Base-Backbone interact. energy: -1.147 local terms energy: -99.398508 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 12.144 (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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -582.572424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708916 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.002 local terms energy: -158.689204 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -581.486936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.486936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740732 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.008 local terms energy: -160.802032 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.989 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -567.541127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949962 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.018 local terms energy: -154.929664 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.014 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -555.135912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449492 (E_RNA) where: Base-Base interactions energy: -396.636 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.408 local terms energy: -159.743865 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -561.749669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463786 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.939743 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -559.288434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103323 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -160.998 Base-Backbone interact. energy: 1.188 local terms energy: -156.846916 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -534.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281899 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.001 local terms energy: -143.944541 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -485.760955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.760955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.717899 (E_RNA) where: Base-Base interactions energy: -349.300 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.416 local terms energy: -137.001715 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -460.320607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.320607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.883593 (E_RNA) where: Base-Base interactions energy: -350.963 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.034 local terms energy: -112.283203 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -342.067055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.067055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.859166 (E_RNA) where: Base-Base interactions energy: -255.381 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.585 local terms energy: -106.357927 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 17.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -584.740902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.740902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043415 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.068 local terms energy: -166.474067 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -574.379111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616475 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.008 local terms energy: -157.764177 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -576.871981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.148772 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.001 local terms energy: -159.363587 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -561.348406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649152 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.009 local terms energy: -147.963733 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -51.334 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -550.208361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721553 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.002 local terms energy: -151.884877 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -48.073 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -543.273768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.273768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.950936 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.001 local terms energy: -145.659303 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -555.844534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507503 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.005 local terms energy: -154.972071 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -457.519526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.519526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.053814 (E_RNA) where: Base-Base interactions energy: -333.720 where: short stacking energy: -121.654 Base-Backbone interact. energy: 0.031 local terms energy: -130.567980 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -475.619438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.619438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.216008 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.760 local terms energy: -134.406089 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -318.957756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.957756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.692362 (E_RNA) where: Base-Base interactions energy: -221.324 where: short stacking energy: -72.648 Base-Backbone interact. energy: -0.103 local terms energy: -109.265655 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 11.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -583.491365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680735 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.122 local terms energy: -157.881130 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -571.949385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373721 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.170 local terms energy: -159.688598 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -568.716833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.716833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882475 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.001 local terms energy: -162.393012 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -567.642786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.810702 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.159 local terms energy: -155.496087 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -548.938796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.938796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.191547 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.005 local terms energy: -139.041483 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -532.023913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711917 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.004 local terms energy: -139.588279 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -550.913591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.913591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338740 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.002 local terms energy: -149.011351 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -480.452121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.341191 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.209 local terms energy: -116.434719 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -460.460720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.460720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.691066 (E_RNA) where: Base-Base interactions energy: -334.666 where: short stacking energy: -121.809 Base-Backbone interact. energy: 2.299 local terms energy: -130.324386 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -312.574782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.574782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.793535 (E_RNA) where: Base-Base interactions energy: -233.231 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.785 local terms energy: -87.931688 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -8.181 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -581.538107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761878 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.000 local terms energy: -161.652137 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -46.996 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -581.932129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.264645 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.002 local terms energy: -171.736628 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -573.655956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911519 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.001 local terms energy: -165.000897 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -51.007 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: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -562.806495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.254046 (E_RNA) where: Base-Base interactions energy: -404.319 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.368 local terms energy: -158.567576 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.134 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -561.540653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809846 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.005 local terms energy: -151.471159 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -547.622603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.622603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.803437 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.003 local terms energy: -142.820294 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -48.575 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -534.570783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.570783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219754 (E_RNA) where: Base-Base interactions energy: -391.823 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.050 local terms energy: -143.347046 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -476.768274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.768274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.399398 (E_RNA) where: Base-Base interactions energy: -351.131 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.322 local terms energy: -129.506640 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -471.529813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.529813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.194796 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.062 local terms energy: -112.339653 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -306.937813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.937813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.246278 (E_RNA) where: Base-Base interactions energy: -218.147 where: short stacking energy: -91.021 Base-Backbone interact. energy: 2.637 local terms energy: -109.736823 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 18.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -579.467266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.467266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566678 (E_RNA) where: Base-Base interactions energy: -419.632 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.001 local terms energy: -159.932914 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -588.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064865 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.082 local terms energy: -168.878753 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.596 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -570.774028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023577 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.004 local terms energy: -161.826269 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.233 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -558.467541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.467541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858747 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.001 local terms energy: -155.087248 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -47.185 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -561.514135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010799 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.002 local terms energy: -152.998256 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -554.529152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265608 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.005 local terms energy: -152.462413 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -540.357653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.357653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.718653 (E_RNA) where: Base-Base interactions energy: -388.296 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.789 local terms energy: -151.633773 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -472.697095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.697095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.207366 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.795 local terms energy: -128.600815 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -467.532111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.532111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.999905 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -128.549 Base-Backbone interact. energy: -0.596 local terms energy: -123.529401 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -297.866554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.866554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.389669 (E_RNA) where: Base-Base interactions energy: -228.624 where: short stacking energy: -74.037 Base-Backbone interact. energy: 3.371 local terms energy: -87.765763 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 13.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -576.711304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.972018 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.000 local terms energy: -149.570439 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.781 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -578.872991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.872991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139514 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -159.806840 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -565.871189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.871189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102590 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.014 local terms energy: -153.342005 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -560.668077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.668077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974750 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.002 local terms energy: -164.326296 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.250 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -547.302824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.302824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.599654 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.008 local terms energy: -142.583127 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -545.381561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.381561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747153 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.002 local terms energy: -149.726335 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -553.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881621 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.043 local terms energy: -146.684289 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -46.931 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -468.550114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.550114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.225112 (E_RNA) where: Base-Base interactions energy: -336.574 where: short stacking energy: -129.697 Base-Backbone interact. energy: -1.319 local terms energy: -132.332630 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -479.669325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.669325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.487751 (E_RNA) where: Base-Base interactions energy: -363.923 where: short stacking energy: -133.527 Base-Backbone interact. energy: 2.590 local terms energy: -119.694003 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -339.235820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.574484 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.799 local terms energy: -115.430634 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 14.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -590.304123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.304123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671043 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.001 local terms energy: -163.159089 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -585.272827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521365 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.003 local terms energy: -165.095602 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -562.276987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657480 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.055 local terms energy: -148.236254 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.688 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -566.279810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542408 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.001 local terms energy: -155.012425 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -549.760728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159983 (E_RNA) where: Base-Base interactions energy: -400.558 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.298 local terms energy: -149.303545 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -52.042 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -537.046210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.046210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.326918 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.017 local terms energy: -131.540273 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -504.692222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.692222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423378 (E_RNA) where: Base-Base interactions energy: -370.526 where: short stacking energy: -138.717 Base-Backbone interact. energy: 0.636 local terms energy: -135.533100 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -540.272730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.272730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.595305 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.126 local terms energy: -141.505360 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -46.338 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -465.304267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.304267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.190578 (E_RNA) where: Base-Base interactions energy: -349.206 where: short stacking energy: -132.754 Base-Backbone interact. energy: -0.136 local terms energy: -118.931078 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -332.723709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871748 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -86.191 Base-Backbone interact. energy: 0.082 local terms energy: -95.705775 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -590.394260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.591193 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.575 local terms energy: -168.466903 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.803 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -579.258125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903821 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.000 local terms energy: -160.630149 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -566.651112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.834672 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.017 local terms energy: -148.896723 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.740 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -565.890738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204799 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.280 local terms energy: -148.371582 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -561.938825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056813 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.281 local terms energy: -143.088999 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -508.100764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.100764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896133 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -142.226 Base-Backbone interact. energy: 1.363 local terms energy: -127.989832 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -533.178904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.572761 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.003 local terms energy: -133.770645 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -44.940 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -552.277952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704466 (E_RNA) where: Base-Base interactions energy: -402.738 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.001 local terms energy: -149.965244 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -473.825654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.825654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.848421 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -125.035 Base-Backbone interact. energy: 2.469 local terms energy: -126.579824 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -360.069179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.069179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.788329 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.187 local terms energy: -79.443785 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 12.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -591.573701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990842 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.001 local terms energy: -171.486667 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -582.453148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.558476 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.002 local terms energy: -160.763054 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -48.694 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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -576.545536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702240 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.352 local terms energy: -161.353145 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.556 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -560.243706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480860 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.011 local terms energy: -151.227708 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -48.591 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -515.234621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.234621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.842426 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.087 local terms energy: -127.578591 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -40.526 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: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -552.160167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932380 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.049 local terms energy: -154.612124 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -538.679041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.679041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411024 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.001 local terms energy: -142.000020 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -544.538840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.091959 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.002 local terms energy: -143.032527 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -465.754374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.754374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099319 (E_RNA) where: Base-Base interactions energy: -352.540 where: short stacking energy: -130.690 Base-Backbone interact. energy: 1.559 local terms energy: -118.255343 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -381.476851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.476851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005395 (E_RNA) where: Base-Base interactions energy: -278.688 where: short stacking energy: -97.658 Base-Backbone interact. energy: 1.267 local terms energy: -109.584184 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -581.959925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193739 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.000 local terms energy: -161.674535 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -577.295335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.295335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559925 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -158.169401 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -582.677490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433917 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.280 local terms energy: -164.557219 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -565.809674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954706 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.048 local terms energy: -155.172191 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -522.223173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.223173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633630 (E_RNA) where: Base-Base interactions energy: -381.089 where: short stacking energy: -144.524 Base-Backbone interact. energy: 0.830 local terms energy: -142.374628 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -549.142317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732738 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.003 local terms energy: -155.097887 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -553.851616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503203 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.001 local terms energy: -152.519727 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -557.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662181 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.007 local terms energy: -157.659678 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -498.400305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.400305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219873 (E_RNA) where: Base-Base interactions energy: -384.752 where: short stacking energy: -143.813 Base-Backbone interact. energy: 2.706 local terms energy: -117.173909 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -459.188923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.188923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.045715 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.351 local terms energy: -116.649385 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -585.240601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618702 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.002 local terms energy: -170.164069 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -578.410790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158339 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.002 local terms energy: -162.578734 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -583.624244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963928 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.002 local terms energy: -168.332527 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -553.375843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.375843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.544848 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.092 local terms energy: -153.714971 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.968 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -552.266765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523851 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.006 local terms energy: -150.984044 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -520.670969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.670969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.315998 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -146.600 Base-Backbone interact. energy: 0.062 local terms energy: -134.812310 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -553.724603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.178804 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.004 local terms energy: -143.944232 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -546.257268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.257268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.607964 (E_RNA) where: Base-Base interactions energy: -400.508 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.575 local terms energy: -145.524183 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -50.843 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -500.271817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.271817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.199437 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.204 local terms energy: -133.637124 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -455.220138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.220138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.407627 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -106.436 Base-Backbone interact. energy: 1.728 local terms energy: -125.547708 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -584.966229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562692 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.000 local terms energy: -168.219441 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -49.762 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -584.678578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.678578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892972 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.597 local terms energy: -168.507711 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -577.323857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421066 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.042 local terms energy: -156.817777 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -567.580858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.077351 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.043 local terms energy: -156.180242 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -552.882811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.270282 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.015 local terms energy: -151.598289 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -49.369 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -556.880946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222935 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.004 local terms energy: -152.447016 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -506.763596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.763596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.139810 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.067 local terms energy: -134.179042 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -41.514 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -539.302313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.867812 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.002 local terms energy: -147.330946 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -500.186895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.186895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242925 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.396 local terms energy: -131.308949 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -480.191336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.191336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.075457 (E_RNA) where: Base-Base interactions energy: -366.225 where: short stacking energy: -131.131 Base-Backbone interact. energy: 1.902 local terms energy: -117.361040 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -589.056774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174730 (E_RNA) where: Base-Base interactions energy: -426.248 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.000 local terms energy: -162.926237 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.933 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -579.624710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.624710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945619 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.002 local terms energy: -159.568274 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -568.994711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702039 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.001 local terms energy: -157.369628 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -547.292842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.525127 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.248 local terms energy: -143.760208 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -556.569160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.569160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808531 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.003 local terms energy: -145.192423 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.180 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: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -552.893201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186418 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -167.640 Base-Backbone interact. energy: 0.216 local terms energy: -140.258721 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -543.217954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.217954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496832 (E_RNA) where: Base-Base interactions energy: -404.510 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.122 local terms energy: -138.864908 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -510.619667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.619667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.482031 (E_RNA) where: Base-Base interactions energy: -365.855 where: short stacking energy: -140.275 Base-Backbone interact. energy: 2.108 local terms energy: -147.735645 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -464.908891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.908891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.594521 (E_RNA) where: Base-Base interactions energy: -358.431 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.506 local terms energy: -113.448088 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -490.032200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.010565 (E_RNA) where: Base-Base interactions energy: -368.869 where: short stacking energy: -135.696 Base-Backbone interact. energy: 1.880 local terms energy: -124.021511 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -590.060774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261218 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.289 local terms energy: -164.651225 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.717 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -576.879950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044616 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.002 local terms energy: -161.625701 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -574.645307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058993 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.007 local terms energy: -157.155463 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -559.672070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.263987 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.002 local terms energy: -152.936509 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -561.857252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325850 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.035 local terms energy: -152.614669 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -562.503037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.033945 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.129 local terms energy: -159.366489 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -543.058813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813118 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.046 local terms energy: -142.429622 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -529.146750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.731027 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.460 local terms energy: -144.615588 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -41.616 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -469.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.146705 (E_RNA) where: Base-Base interactions energy: -350.587 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.024 local terms energy: -120.536363 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -501.161760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.161760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.352558 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -134.015 Base-Backbone interact. energy: 2.648 local terms energy: -120.435401 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -588.298276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.298276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632211 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.000 local terms energy: -175.005860 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -581.621335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086779 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.246 local terms energy: -171.255512 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -50.217 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -573.145498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.145498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.537777 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.002 local terms energy: -164.835528 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -555.683396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541601 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.006 local terms energy: -145.898547 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -563.437577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.829568 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.000 local terms energy: -152.256340 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -546.809004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.035451 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.005 local terms energy: -150.289692 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -544.321608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.794043 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.001 local terms energy: -146.412948 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -493.682629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.682629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.718363 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.027 local terms energy: -137.963127 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -513.620001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.620001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.960635 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -146.041 Base-Backbone interact. energy: 1.903 local terms energy: -129.250785 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -37.786 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -461.162922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.162922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.559630 (E_RNA) where: Base-Base interactions energy: -343.562 where: short stacking energy: -133.907 Base-Backbone interact. energy: -0.775 local terms energy: -123.969326 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -584.585328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996924 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.001 local terms energy: -155.609330 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -588.349005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.349005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661649 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.390 local terms energy: -163.511039 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -569.662538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396981 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.005 local terms energy: -159.759687 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -547.549472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.828596 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.633 local terms energy: -144.836472 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.725 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -572.786936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151776 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.334 local terms energy: -154.560739 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -563.462961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669705 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.001 local terms energy: -152.751552 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -540.690627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881124 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.004 local terms energy: -155.117558 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -511.101820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694900 (E_RNA) where: Base-Base interactions energy: -378.492 where: short stacking energy: -140.639 Base-Backbone interact. energy: -0.009 local terms energy: -133.194059 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -481.349494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.349494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.685923 (E_RNA) where: Base-Base interactions energy: -357.506 where: short stacking energy: -127.578 Base-Backbone interact. energy: 5.593 local terms energy: -130.773279 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -451.956038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.490357 (E_RNA) where: Base-Base interactions energy: -348.083 where: short stacking energy: -111.488 Base-Backbone interact. energy: 0.898 local terms energy: -107.448760 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -580.419208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792144 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.002 local terms energy: -166.426147 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -587.031523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654761 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.413 local terms energy: -161.204135 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -572.375021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.690319 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.004 local terms energy: -161.931853 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.376 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: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -562.419088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.419088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294376 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.002 local terms energy: -159.762169 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -555.438030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416545 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.001 local terms energy: -150.862245 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.979 (S_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: 114 Temperature: 1.150000 Total energy: -542.174915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.128258 (E_RNA) where: Base-Base interactions energy: -397.339 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.003 local terms energy: -145.786569 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -547.063277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.713107 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.003 local terms energy: -138.689410 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -517.930663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.932915 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.148 local terms energy: -134.574633 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -499.254819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.254819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.155853 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -138.058 Base-Backbone interact. energy: 0.403 local terms energy: -127.284086 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.901 (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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -475.418125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.418125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.070952 (E_RNA) where: Base-Base interactions energy: -337.270 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.466 local terms energy: -140.455931 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -579.399472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681949 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -152.657968 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -577.598930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.926164 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.004 local terms energy: -165.948514 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -577.853221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005711 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.001 local terms energy: -159.760217 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -578.505837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662736 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.004 local terms energy: -153.785832 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -545.456990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.456990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.896934 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.136 local terms energy: -136.700191 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -542.402383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.402383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.985376 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.289 local terms energy: -136.496226 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -549.035640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.035640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395875 (E_RNA) where: Base-Base interactions energy: -389.231 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.220 local terms energy: -159.945207 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.999 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -520.865285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.865285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.456665 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -134.125 Base-Backbone interact. energy: 2.794 local terms energy: -141.870382 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.591 (S_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: -517.298369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.298369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.420852 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.108 local terms energy: -133.219462 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 1.122 (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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -459.240624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.240624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677207 (E_RNA) where: Base-Base interactions energy: -339.018 where: short stacking energy: -121.608 Base-Backbone interact. energy: 0.743 local terms energy: -125.271188 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -580.764966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858055 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.005 local terms energy: -166.455203 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -49.518 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -579.266314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536560 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.000 local terms energy: -160.628049 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.554 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: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -573.882455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.882455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.503383 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.026 local terms energy: -158.576633 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -572.001170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.189475 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.000 local terms energy: -162.554777 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -48.104 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -557.799698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.202186 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.001 local terms energy: -156.635849 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.275 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -544.294987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866176 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.243 local terms energy: -143.659461 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -544.229967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.229967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805994 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.124 local terms energy: -150.896456 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -521.714110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.714110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.908109 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -140.948 Base-Backbone interact. energy: 1.352 local terms energy: -141.695388 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -515.514549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.514549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.404171 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -140.287 Base-Backbone interact. energy: 0.139 local terms energy: -124.009335 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -467.556357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.556357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.527652 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.577 local terms energy: -119.217298 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -8.990 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -583.067215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187830 (E_RNA) where: Base-Base interactions energy: -417.309 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.001 local terms energy: -165.877532 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -577.309447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710296 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.001 local terms energy: -157.123073 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -571.784279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908667 (E_RNA) where: Base-Base interactions energy: -406.484 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.001 local terms energy: -165.423707 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.966 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -566.310974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.532481 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.242 local terms energy: -159.063550 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.182 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -549.147078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341163 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.010 local terms energy: -144.137384 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.632 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -557.633325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.633325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.110637 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.003 local terms energy: -147.348172 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -530.611127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835896 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.007 local terms energy: -137.586923 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -524.724388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.724388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.167251 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.049 local terms energy: -141.760444 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -504.624953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.624953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.627611 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.020 local terms energy: -136.599775 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -474.034582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.034582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.547969 (E_RNA) where: Base-Base interactions energy: -348.613 where: short stacking energy: -137.033 Base-Backbone interact. energy: 0.477 local terms energy: -132.307229 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -578.186693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600778 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.002 local terms energy: -160.604806 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -581.933930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.312205 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.001 local terms energy: -163.188542 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -572.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.416860 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -160.076804 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -564.461540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544293 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.008 local terms energy: -153.291649 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -49.154 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -553.887236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124910 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.041 local terms energy: -149.437100 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -46.620 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -556.108924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835533 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.280 local terms energy: -141.185455 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -543.666171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.666171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.115101 (E_RNA) where: Base-Base interactions energy: -394.180 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.006 local terms energy: -149.928749 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -518.956045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.956045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716501 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.004 local terms energy: -139.075697 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -515.423692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.423692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.644713 (E_RNA) where: Base-Base interactions energy: -381.725 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.082 local terms energy: -134.017014 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -466.349739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.052247 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.953 local terms energy: -124.614129 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -583.845843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928349 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.024 local terms energy: -159.930310 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.992 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: 119 Temperature: 0.950000 Total energy: -581.077680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334286 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.009 local terms energy: -165.094340 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -570.360914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759007 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -164.270 Base-Backbone interact. energy: 0.662 local terms energy: -154.114836 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -562.508351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.508351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930258 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.000 local terms energy: -155.354217 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -550.276533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529250 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.001 local terms energy: -144.363324 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -548.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.544241 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.014 local terms energy: -146.857923 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -542.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298325 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.007 local terms energy: -146.595149 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -520.339548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.339548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.187150 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.093 local terms energy: -123.146138 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -526.569061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.569061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.445347 (E_RNA) where: Base-Base interactions energy: -387.848 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.003 local terms energy: -139.594569 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -482.077880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.077880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.330928 (E_RNA) where: Base-Base interactions energy: -348.841 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.649 local terms energy: -135.840112 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -593.817313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226812 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.001 local terms energy: -166.552211 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -49.142 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: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -583.599580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810677 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.019 local terms energy: -161.741835 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.831 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -569.793424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098821 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.012 local terms energy: -149.209239 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -566.978757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604776 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.001 local terms energy: -158.757590 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -549.023531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.384779 (E_RNA) where: Base-Base interactions energy: -398.828 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.005 local terms energy: -150.925567 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -551.769435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211534 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.036 local terms energy: -146.081374 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -549.467842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358841 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.159 local terms energy: -141.185466 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -503.405490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.405490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.029843 (E_RNA) where: Base-Base interactions energy: -365.948 where: short stacking energy: -137.086 Base-Backbone interact. energy: 1.028 local terms energy: -140.110536 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -542.580667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.580667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.195613 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.151 local terms energy: -154.101788 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -461.605815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.605815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.620926 (E_RNA) where: Base-Base interactions energy: -340.333 where: short stacking energy: -123.958 Base-Backbone interact. energy: 2.199 local terms energy: -124.486902 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -588.188048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304233 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.002 local terms energy: -164.616806 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -575.220670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.220670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526732 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.003 local terms energy: -153.952633 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -571.275198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.421366 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.002 local terms energy: -159.934260 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -563.696514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.040281 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.008 local terms energy: -154.284445 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -550.572378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.572378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941242 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.008 local terms energy: -152.654686 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -538.467698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.467698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.123482 (E_RNA) where: Base-Base interactions energy: -390.066 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.012 local terms energy: -149.045904 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -547.087818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.087818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550533 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.010 local terms energy: -147.860237 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -515.671431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.671431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313631 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.045 local terms energy: -125.708479 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -46.053 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -536.250509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.250509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004617 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.008 local terms energy: -142.385546 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -441.775610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.775610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.172630 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -127.153 Base-Backbone interact. energy: 2.020 local terms energy: -118.649927 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -586.202880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.202880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733180 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.001 local terms energy: -161.740409 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -48.223 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -581.686488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.686488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.924554 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.041 local terms energy: -163.788471 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -50.496 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -570.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528510 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.004 local terms energy: -149.290597 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -563.289041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011508 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.001 local terms energy: -143.627360 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -563.837650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223117 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.005 local terms energy: -158.660129 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -545.739432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.739432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065219 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.000 local terms energy: -148.340064 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -554.646403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.646403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896707 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.002 local terms energy: -148.913072 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -48.221 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -518.326413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.326413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.182250 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.025 local terms energy: -131.743655 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -531.258928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940304 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.000 local terms energy: -145.795896 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -451.437352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.437352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.320824 (E_RNA) where: Base-Base interactions energy: -337.306 where: short stacking energy: -123.294 Base-Backbone interact. energy: 0.364 local terms energy: -115.378656 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -584.282913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500058 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.001 local terms energy: -163.829666 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -575.919061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283276 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.607 local terms energy: -153.842551 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -572.402911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.402911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305249 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.008 local terms energy: -156.702867 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.902 (S_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: 123 Temperature: 1.050000 Total energy: -575.520248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912043 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.001 local terms energy: -167.915833 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.827 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -556.742029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.486406 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.001 local terms energy: -153.324848 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -570.036130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715075 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.582 local terms energy: -156.292505 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -544.354989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775802 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.562 local terms energy: -140.049371 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -546.674973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.886351 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.001 local terms energy: -153.133517 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -47.653 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -526.268861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.554004 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.049 local terms energy: -130.533337 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -47.687 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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -469.917490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.917490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.804843 (E_RNA) where: Base-Base interactions energy: -349.500 where: short stacking energy: -130.841 Base-Backbone interact. energy: 1.025 local terms energy: -126.330202 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -586.020174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686066 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.001 local terms energy: -166.008643 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -579.670055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724267 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.008 local terms energy: -168.584700 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -583.015728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242841 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -168.676703 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -565.627315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940035 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.240 local terms energy: -162.088834 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -564.353162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.992902 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.004 local terms energy: -157.995767 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -556.200973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412865 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.001 local terms energy: -148.377241 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -553.585910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655980 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.001 local terms energy: -147.366434 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -524.633518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.633518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333107 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.174 local terms energy: -136.173998 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -523.595062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.595062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.487821 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.591 local terms energy: -142.569510 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -454.560476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.560476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.292434 (E_RNA) where: Base-Base interactions energy: -341.125 where: short stacking energy: -132.431 Base-Backbone interact. energy: 0.282 local terms energy: -116.448899 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -583.970356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178753 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.001 local terms energy: -168.425672 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -580.231516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.231516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066209 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.000 local terms energy: -163.565521 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -572.462064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.462064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794865 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.046 local terms energy: -152.269154 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -50.150 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: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -571.005340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.005340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197272 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.003 local terms energy: -158.202748 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -552.364929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.176142 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.006 local terms energy: -157.065021 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -554.042499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332022 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.002 local terms energy: -144.261485 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.442 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -551.268222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981810 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.005 local terms energy: -148.090859 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -534.848912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.848912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751776 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.419 local terms energy: -141.725983 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -518.878460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.878460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.976475 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.014 local terms energy: -121.706868 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -439.372902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.372902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.002574 (E_RNA) where: Base-Base interactions energy: -314.145 where: short stacking energy: -107.205 Base-Backbone interact. energy: -0.561 local terms energy: -129.296065 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -585.874404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156794 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.000 local terms energy: -165.362367 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -582.869776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043677 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.001 local terms energy: -161.567163 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -581.536983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.536983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770952 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.004 local terms energy: -174.531213 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -568.675062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067537 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -150.140807 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.738 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -562.585433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.585433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.315246 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.001 local terms energy: -154.200447 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -548.772300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.948253 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.002 local terms energy: -153.572470 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -546.440951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862120 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.290 local terms energy: -143.243871 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -533.037118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.323840 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.046 local terms energy: -144.138820 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -46.625 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -533.282287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.282287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.954177 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.006 local terms energy: -140.867199 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -49.212 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: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -426.895292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.115726 (E_RNA) where: Base-Base interactions energy: -321.860 where: short stacking energy: -112.698 Base-Backbone interact. energy: 0.654 local terms energy: -108.932985 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -588.677303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946650 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.044 local terms energy: -160.912039 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.732 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -574.851345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454045 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.006 local terms energy: -150.194968 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.603 (S_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: 127 Temperature: 1.000000 Total energy: -572.592994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.036826 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.008 local terms energy: -155.866769 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -567.642955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016318 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.002 local terms energy: -155.484305 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -566.862732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.862732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.228834 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.002 local terms energy: -162.355706 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -552.691431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.524361 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.291 local terms energy: -157.086710 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -552.646412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.646412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001117 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.042 local terms energy: -154.139653 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -548.587458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.587458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.533758 (E_RNA) where: Base-Base interactions energy: -390.747 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.000 local terms energy: -158.786239 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -530.971100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.971100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859754 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.814 local terms energy: -138.289919 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -450.244526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.244526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.770116 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.204 local terms energy: -124.003151 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -577.998041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.517081 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.013 local terms energy: -161.335974 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -584.513995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.513995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084896 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -172.299278 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -576.874334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062158 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.015 local terms energy: -155.556642 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -566.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630485 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.173 local terms energy: -153.795531 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -560.463478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805905 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.436 local terms energy: -142.792988 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -51.743 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -548.376108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.376108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527150 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.003 local terms energy: -151.535399 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.376 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -538.783331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.783331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.944355 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.008 local terms energy: -143.533027 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -545.800080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.800080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659102 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.002 local terms energy: -149.184601 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -529.179744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.179744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531305 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.004 local terms energy: -137.458000 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -45.055 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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -497.482530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.482530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.779411 (E_RNA) where: Base-Base interactions energy: -357.437 where: short stacking energy: -134.298 Base-Backbone interact. energy: 0.384 local terms energy: -141.726922 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -582.192910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.373449 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -158.319197 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -579.084710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.084710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336674 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.163 local terms energy: -170.754829 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -573.039032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.039032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.070028 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.004 local terms energy: -161.811614 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -51.415 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: 129 Temperature: 1.050000 Total energy: -563.875508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.875508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.273747 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.000 local terms energy: -163.980893 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.746 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -563.382248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.382248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606145 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.008 local terms energy: -153.853423 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.985 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -558.358550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957271 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.003 local terms energy: -150.274640 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -543.356019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237084 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.000 local terms energy: -147.242232 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -539.623666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.768671 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.059 local terms energy: -141.228997 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -529.113852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.113852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.919258 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.022 local terms energy: -129.935531 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -466.788970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.788970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.893202 (E_RNA) where: Base-Base interactions energy: -349.551 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.388 local terms energy: -117.953916 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -585.210935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718840 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.000 local terms energy: -166.618166 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -584.397148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776975 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.004 local terms energy: -166.915790 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -568.516507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.357933 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.590 local terms energy: -157.563049 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -568.831960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.304584 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.000 local terms energy: -154.300507 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -564.734451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.085370 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.001 local terms energy: -163.030450 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.761 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -556.999952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.999952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321330 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.123 local terms energy: -145.683839 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -538.950628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221939 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.593 local terms energy: -137.891860 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -46.703 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -531.120258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.120258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.274466 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.002 local terms energy: -142.636386 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -533.181418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.181418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.960417 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.004 local terms energy: -149.481574 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -472.454993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.454993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677592 (E_RNA) where: Base-Base interactions energy: -346.014 where: short stacking energy: -127.722 Base-Backbone interact. energy: 1.345 local terms energy: -135.008406 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. 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: -582.360329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542673 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.010 local terms energy: -161.043091 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -582.552317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742306 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.001 local terms energy: -162.838185 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -576.914849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.914849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128176 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.001 local terms energy: -157.965177 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -571.113142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578634 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.001 local terms energy: -152.849075 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -51.072 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -562.898348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264995 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.000 local terms energy: -158.747219 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -554.360277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825647 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.044 local terms energy: -151.007724 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -49.089 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -541.862283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.393308 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.019 local terms energy: -158.369174 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -525.785079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.785079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.150415 (E_RNA) where: Base-Base interactions energy: -391.713 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.283 local terms energy: -134.986163 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -544.766424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.366895 (E_RNA) where: Base-Base interactions energy: -399.476 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.042 local terms energy: -145.848112 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -467.462246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.488532 (E_RNA) where: Base-Base interactions energy: -333.445 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.690 local terms energy: -138.353379 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -578.251047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446072 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.147 local terms energy: -164.895040 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -582.209463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.209463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569810 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.000 local terms energy: -159.541915 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.452 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -568.981375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768456 (E_RNA) where: Base-Base interactions energy: -408.461 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.001 local terms energy: -161.305846 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -566.119559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146025 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.281 local terms energy: -152.120655 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -554.210052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.210052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899798 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.001 local terms energy: -156.105955 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -545.528330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043940 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.002 local terms energy: -149.410191 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -545.576974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117007 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.001 local terms energy: -148.127763 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -537.174905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.174905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697373 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.002 local terms energy: -136.841579 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -527.597739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.597739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.791602 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.004 local terms energy: -122.190007 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -46.790 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: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -474.907542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.907542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.652203 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -126.893 Base-Backbone interact. energy: 2.802 local terms energy: -146.174933 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -584.781007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022188 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.634 local terms energy: -167.239367 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -582.957418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224624 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.171 local terms energy: -159.021215 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -577.360224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.360224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633827 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.003 local terms energy: -162.683351 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -561.907016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.250558 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.125 local terms energy: -150.541335 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -563.869918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617748 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.177 local terms energy: -158.309547 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -532.408657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.914692 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.054 local terms energy: -145.276409 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -545.101967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.101967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.348413 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.027 local terms energy: -143.084997 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -527.268857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830258 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.298 local terms energy: -138.688146 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -47.231 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -525.867170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.867170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.865909 (E_RNA) where: Base-Base interactions energy: -388.698 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.000 local terms energy: -138.167233 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -487.228896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.228896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129148 (E_RNA) where: Base-Base interactions energy: -362.406 where: short stacking energy: -135.994 Base-Backbone interact. energy: 5.131 local terms energy: -130.854005 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -582.135462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247378 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.007 local terms energy: -162.348450 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.124 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -575.733679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.733679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168987 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.902990 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -570.913474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123727 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.301 local terms energy: -157.727858 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -48.596 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -565.973955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.973955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137166 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -148.603573 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -555.761273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.761273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084782 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.043 local terms energy: -147.552346 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -564.829602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007740 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.400 local terms energy: -162.477291 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.497 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -555.364631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313101 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.164 local terms energy: -150.983533 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -534.204836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.725009 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.001 local terms energy: -132.665221 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -46.683 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: 134 Temperature: 1.300000 Total energy: -544.963757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496093 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.005 local terms energy: -143.968497 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -469.788492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.788492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.455964 (E_RNA) where: Base-Base interactions energy: -338.582 where: short stacking energy: -126.769 Base-Backbone interact. energy: -0.631 local terms energy: -132.243645 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -579.971606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398805 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.123 local terms energy: -161.228657 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -577.203366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437255 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.158 local terms energy: -164.824297 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.195 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: 135 Temperature: 1.000000 Total energy: -580.596853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827753 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.512329 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -559.541170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707985 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.002 local terms energy: -148.522593 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.926 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -549.474128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.474128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290643 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.002 local terms energy: -144.521158 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -557.698068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809994 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.007 local terms energy: -146.723130 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.933 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -547.378501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.378501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751727 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.002 local terms energy: -139.127697 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -544.695891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.695891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674197 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.003 local terms energy: -152.121078 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -535.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.912377 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.001 local terms energy: -140.778771 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -458.413879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.413879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.322314 (E_RNA) where: Base-Base interactions energy: -329.539 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.509 local terms energy: -129.274518 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -583.937222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106912 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.011 local terms energy: -158.366638 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -51.945 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: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -571.368341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858509 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.001 local terms energy: -156.245147 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -47.628 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: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -581.391127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.391127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.142494 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -167.054076 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -577.540980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.827896 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.001 local terms energy: -159.880057 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -574.912811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493545 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.395 local terms energy: -167.291632 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -542.795437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.795437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070712 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.001 local terms energy: -146.877786 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -547.528669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737887 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.006 local terms energy: -145.086805 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -557.824373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.824373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.404144 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.001 local terms energy: -155.657095 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -539.378109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.378109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520849 (E_RNA) where: Base-Base interactions energy: -394.985 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.010 local terms energy: -144.525869 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -48.703 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: 136 Temperature: 1.350000 Total energy: -463.256727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.256727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.904694 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.149 local terms energy: -124.989679 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -595.828889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178030 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -171.862 Base-Backbone interact. energy: 0.071 local terms energy: -170.286294 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -577.799877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.276486 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -168.112964 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -578.109525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.465312 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.042 local terms energy: -161.071425 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -565.847009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.342656 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.025 local terms energy: -153.859751 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -565.550625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794751 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.241 local terms energy: -161.037274 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -546.506574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656689 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.002 local terms energy: -139.023549 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -550.670475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932797 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.123 local terms energy: -149.749530 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -531.273675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.739406 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.010 local terms energy: -148.456916 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -44.751 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: 137 Temperature: 1.300000 Total energy: -543.795687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.795687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.248071 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.008 local terms energy: -140.524160 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -455.000248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.180774 (E_RNA) where: Base-Base interactions energy: -329.943 where: short stacking energy: -118.433 Base-Backbone interact. energy: 0.145 local terms energy: -131.055778 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -585.774540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877157 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.034 local terms energy: -169.616456 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.332 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -584.740065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.740065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999781 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.009 local terms energy: -159.375546 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.597 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: 138 Temperature: 1.000000 Total energy: -568.487661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815606 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -160.142 Base-Backbone interact. energy: 0.309 local terms energy: -160.014750 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -573.347143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555322 (E_RNA) where: Base-Base interactions energy: -417.920 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.002 local terms energy: -155.633300 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.018 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -560.413601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.413601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.653024 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -149.864 Base-Backbone interact. energy: 0.067 local terms energy: -158.960883 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.440 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -549.177417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.647942 (E_RNA) where: Base-Base interactions energy: -411.158 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.017 local terms energy: -138.472778 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -543.566314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.566314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116498 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.017 local terms energy: -152.540903 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -545.275592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.275592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601382 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.123 local terms energy: -144.092203 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.998 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -536.122887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.122887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924300 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.004 local terms energy: -147.205438 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -471.906956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.906956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.060442 (E_RNA) where: Base-Base interactions energy: -352.286 where: short stacking energy: -129.573 Base-Backbone interact. energy: 5.928 local terms energy: -130.702568 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -588.129908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.129908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441745 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.002 local terms energy: -164.869807 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -587.274883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.274883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996511 (E_RNA) where: Base-Base interactions energy: -417.411 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.003 local terms energy: -170.582349 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.918 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -580.068750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492728 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.001 local terms energy: -166.395145 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -565.572759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.212918 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.002 local terms energy: -166.073503 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -558.509326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.372003 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.217 local terms energy: -161.712668 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -550.753448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.753448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997889 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.000 local terms energy: -144.531340 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.032 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: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -548.636228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.854032 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.508 local terms energy: -161.938289 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.673 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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -547.745210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.745210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375945 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -157.341 Base-Backbone interact. energy: 2.032 local terms energy: -145.481613 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -525.043928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.842723 (E_RNA) where: Base-Base interactions energy: -383.266 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.000 local terms energy: -142.576831 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -446.107257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.107257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.402704 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -120.648 Base-Backbone interact. energy: -0.421 local terms energy: -119.606493 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -591.883167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909068 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.001 local terms energy: -159.870651 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -575.499333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868764 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.002 local terms energy: -153.973167 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -577.878047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405343 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -163.232 Base-Backbone interact. energy: 0.440 local terms energy: -162.336104 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -564.056231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361837 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -158.342 Base-Backbone interact. energy: 0.012 local terms energy: -156.954360 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -549.703200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.105813 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.043 local terms energy: -143.776237 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.237 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -550.207213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.207213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.485716 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.001 local terms energy: -143.086280 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -551.632845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.632845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.336853 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.213 local terms energy: -143.087001 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -543.191331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.489611 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.002 local terms energy: -141.459683 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -47.529 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -530.681712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.681712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595627 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.004 local terms energy: -144.112303 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -458.741124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.741124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677801 (E_RNA) where: Base-Base interactions energy: -327.480 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.975 local terms energy: -133.223024 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -576.327171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.327171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416426 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.126 local terms energy: -152.469388 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.628 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -579.974345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.319957 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.001 local terms energy: -158.830391 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.562 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -565.314010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581372 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.004 local terms energy: -159.143096 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.212 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -558.709530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084386 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.005 local terms energy: -156.090063 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.351 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -550.544341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.544341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990222 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -149.579 Base-Backbone interact. energy: -1.219 local terms energy: -152.273539 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -546.937642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.713829 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.009 local terms energy: -150.541271 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -553.439040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.439040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611285 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.006 local terms energy: -148.592526 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.158 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -536.748939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.748939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.175062 (E_RNA) where: Base-Base interactions energy: -391.409 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.007 local terms energy: -145.759603 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.975 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -519.576485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.576485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.090754 (E_RNA) where: Base-Base interactions energy: -381.899 where: short stacking energy: -143.352 Base-Backbone interact. energy: 0.522 local terms energy: -138.713645 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -50.201 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -473.816397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.816397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.931104 (E_RNA) where: Base-Base interactions energy: -355.290 where: short stacking energy: -122.121 Base-Backbone interact. energy: -1.670 local terms energy: -117.971226 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -580.966914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269206 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.012 local terms energy: -164.870348 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -586.777907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916499 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.045 local terms energy: -167.214901 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.976 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -576.718216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898497 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.000 local terms energy: -161.854885 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.917 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: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -565.268676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482996 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.034 local terms energy: -149.031509 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -49.493 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -560.541708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.541708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888890 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.124 local terms energy: -154.206184 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.243 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -551.197588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.197588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.672590 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.252 local terms energy: -142.084320 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -551.537725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442429 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.169 local terms energy: -147.930449 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.905 (S_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: 142 Temperature: 1.250000 Total energy: -547.507503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879948 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.002 local terms energy: -150.506599 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -475.817541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.817541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.166203 (E_RNA) where: Base-Base interactions energy: -353.115 where: short stacking energy: -128.118 Base-Backbone interact. energy: 0.146 local terms energy: -124.197023 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -514.504408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954421 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -149.359 Base-Backbone interact. energy: 0.113 local terms energy: -129.046714 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -45.079 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -580.996668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020150 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -154.629789 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -584.845231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310154 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.157 local terms energy: -167.172822 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -49.471 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -574.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574165 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.177 local terms energy: -171.704679 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -49.111 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -568.188756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.188756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.467571 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.281 local terms energy: -158.038897 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -49.778 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -542.621557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.356983 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.027 local terms energy: -149.054105 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -556.429227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.928341 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.001 local terms energy: -151.510802 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -544.663036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.663036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.102632 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.004 local terms energy: -139.878898 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -529.765601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.487067 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.019 local terms energy: -132.334260 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -477.603046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.603046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.854177 (E_RNA) where: Base-Base interactions energy: -350.834 where: short stacking energy: -132.060 Base-Backbone interact. energy: 0.265 local terms energy: -130.285532 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -526.327963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633070 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.036 local terms energy: -133.629825 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -586.819516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.163493 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.001 local terms energy: -166.250847 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.658 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -576.781379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115056 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.197 local terms energy: -166.459994 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -571.135431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178982 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.000 local terms energy: -150.377122 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.444 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -566.088452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420663 (E_RNA) where: Base-Base interactions energy: -405.007 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.003 local terms energy: -161.410735 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -564.956458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370818 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.051 local terms energy: -149.965973 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.341 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -548.295896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955809 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.032 local terms energy: -148.427582 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -546.546752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.546752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.022637 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.005 local terms energy: -145.927111 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -542.544143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579608 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.577 local terms energy: -146.120117 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 1.035 (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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -523.457553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.457553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.170580 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.002 local terms energy: -142.139261 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -470.761444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.980392 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.398 local terms energy: -114.230247 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -8.620 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -590.063059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.415339 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.000 local terms energy: -165.637480 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -581.704534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896816 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.057 local terms energy: -163.288469 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -571.875216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.245233 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.630 local terms energy: -162.305522 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -559.526855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684802 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.042 local terms energy: -153.183496 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -559.254411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.254411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413937 (E_RNA) where: Base-Base interactions energy: -411.359 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.001 local terms energy: -148.053638 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -48.838 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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -545.142019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.994906 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.239 local terms energy: -147.065307 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -549.645445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104576 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.015 local terms energy: -148.802545 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -522.757923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.757923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194218 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.329 local terms energy: -130.069060 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -517.480576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.480576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.851724 (E_RNA) where: Base-Base interactions energy: -383.839 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.017 local terms energy: -134.110695 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -457.977058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.977058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.943976 (E_RNA) where: Base-Base interactions energy: -333.342 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.476 local terms energy: -128.125976 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -582.124265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356984 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.124 local terms energy: -161.116900 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -585.554529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069651 (E_RNA) where: Base-Base interactions energy: -414.038 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.239 local terms energy: -172.165230 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -576.255523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713751 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.000 local terms energy: -159.433014 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -568.463857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.463857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.671470 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.017 local terms energy: -156.696189 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -47.342 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -561.743249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932751 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.239 local terms energy: -159.414377 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -51.637 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -549.756859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144559 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -136.719823 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -50.212 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: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -542.594349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008292 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.293 local terms energy: -142.064874 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -47.028 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -536.347444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.347444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545437 (E_RNA) where: Base-Base interactions energy: -395.257 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.015 local terms energy: -141.273839 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -529.547804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.042998 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.003 local terms energy: -141.731947 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -463.676385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.676385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.019238 (E_RNA) where: Base-Base interactions energy: -339.988 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.761 local terms energy: -126.270163 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -582.973926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140138 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.002 local terms energy: -163.323327 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -52.049 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -571.571547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855629 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.001 local terms energy: -155.372011 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.698 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -575.153474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.153474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217392 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.043 local terms energy: -152.471028 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -563.836811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.208554 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.081 local terms energy: -151.648659 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -565.633262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790154 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.006 local terms energy: -156.509738 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -47.752 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: 147 Temperature: 1.150000 Total energy: -547.588905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.211791 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.414 local terms energy: -154.789702 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -541.698342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.698342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472353 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.008 local terms energy: -136.389481 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -527.963664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.307915 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.213 local terms energy: -154.129524 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.452 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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -532.647199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.647199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.254444 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.178 local terms energy: -140.198842 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -462.501159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.501159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.130676 (E_RNA) where: Base-Base interactions energy: -348.776 where: short stacking energy: -134.511 Base-Backbone interact. energy: 0.210 local terms energy: -114.564559 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -589.558207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753032 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.122 local terms energy: -163.348837 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -578.549508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189491 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.002 local terms energy: -162.542491 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -577.144542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.144542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.363736 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.002 local terms energy: -161.145799 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -51.795 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -560.520373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472402 (E_RNA) where: Base-Base interactions energy: -405.094 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.003 local terms energy: -156.375503 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -562.959410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.959410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132920 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.240 local terms energy: -157.329630 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -46.761 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -546.486974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.314158 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.512 local terms energy: -144.877304 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.788 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -534.114572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.114572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702635 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.064 local terms energy: -138.280679 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -533.817551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030117 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.158 local terms energy: -133.448956 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -46.564 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -520.327162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.793244 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -148.097 Base-Backbone interact. energy: 5.743 local terms energy: -138.661135 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -465.132158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.132158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337988 (E_RNA) where: Base-Base interactions energy: -331.248 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.519 local terms energy: -139.570974 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -583.650417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.650417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982366 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.126 local terms energy: -159.421611 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -579.517986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730804 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.014 local terms energy: -161.696657 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -577.966734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.241152 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.042 local terms energy: -167.163071 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -566.347468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566350 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.000 local terms energy: -151.095609 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.083 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -564.978331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352397 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.002 local terms energy: -153.493091 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -540.260891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.446860 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.003 local terms energy: -138.928872 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -48.870 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -534.607256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.607256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.181922 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.000 local terms energy: -144.112583 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -535.587250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971097 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.052 local terms energy: -139.974195 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -529.646477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.646477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228892 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.001 local terms energy: -125.883717 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -461.008722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.008722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.013169 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.353 local terms energy: -108.614821 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -585.470708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773616 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.004 local terms energy: -162.850605 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -581.014424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139898 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.299 local terms energy: -162.200677 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -579.130076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694577 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -162.497619 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -553.704006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017471 (E_RNA) where: Base-Base interactions energy: -401.083 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.003 local terms energy: -152.931739 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -559.182681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326382 (E_RNA) where: Base-Base interactions energy: -413.817 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.003 local terms energy: -146.506707 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -555.193769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.330022 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.000 local terms energy: -159.501309 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.482 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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -539.574349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907535 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -158.113 Base-Backbone interact. energy: 0.091 local terms energy: -137.394821 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -51.128 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -540.528380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.528380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172624 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.413 local terms energy: -143.262491 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -483.027009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.027009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.940048 (E_RNA) where: Base-Base interactions energy: -350.460 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.125 local terms energy: -133.355173 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -519.244788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.244788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.423090 (E_RNA) where: Base-Base interactions energy: -386.318 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.005 local terms energy: -134.100535 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -591.150012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374136 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.000 local terms energy: -167.214555 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -49.135 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -575.954808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170062 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.000 local terms energy: -160.954424 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -580.873697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547071 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.000 local terms energy: -162.180076 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -558.647260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.647260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893859 (E_RNA) where: Base-Base interactions energy: -405.186 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.041 local terms energy: -153.666380 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.499 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -555.713093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150773 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.481 local terms energy: -163.334137 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -543.024962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500187 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.002 local terms energy: -143.388653 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -546.425850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.906607 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.587 local terms energy: -150.260728 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -539.919994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745792 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.003 local terms energy: -146.035237 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -497.968383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.968383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.581311 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -127.260 Base-Backbone interact. energy: 2.854 local terms energy: -142.181085 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -36.246 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -532.774709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.774709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.337022 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.000 local terms energy: -135.654085 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -589.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.058216 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -165.842270 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -582.357447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.357447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523552 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.001 local terms energy: -159.611490 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.118 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -580.959811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.959811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507195 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.001 local terms energy: -168.815274 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -560.798734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.995292 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.022 local terms energy: -160.577392 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -554.993069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.993069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324991 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.002 local terms energy: -149.628304 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -544.673902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147434 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.042 local terms energy: -139.836236 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -545.686813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.686813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.861119 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.000 local terms energy: -147.177253 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -49.069 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -540.861808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095561 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.002 local terms energy: -140.125454 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -525.830973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651627 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.007 local terms energy: -131.680979 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -460.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.519823 (E_RNA) where: Base-Base interactions energy: -333.530 where: short stacking energy: -131.318 Base-Backbone interact. energy: 0.162 local terms energy: -130.151869 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -587.166904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.166904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397637 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -164.078907 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -580.336027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.336027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432870 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.000 local terms energy: -162.048955 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.080 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -577.937119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.937119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406331 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.000 local terms energy: -165.769497 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -52.274 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -562.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456957 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.084 local terms energy: -152.871902 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.600 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -558.528430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713145 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.001 local terms energy: -158.481882 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.741 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -553.681736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.681736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906610 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.003 local terms energy: -158.565251 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.400 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -547.830288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985339 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.002 local terms energy: -152.699615 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.358 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: 153 Temperature: 1.250000 Total energy: -550.772933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.772933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083462 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.002 local terms energy: -152.920163 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -540.394919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.394919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.256965 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.008 local terms energy: -136.045127 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -461.029911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.029911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.631848 (E_RNA) where: Base-Base interactions energy: -337.251 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.315 local terms energy: -125.065946 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -594.023678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192567 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.575 local terms energy: -175.324190 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -571.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070911 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.042 local terms energy: -159.666159 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -46.149 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -573.271115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.271115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626475 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.942 local terms energy: -155.288798 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.043 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -559.385996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.562857 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.008 local terms energy: -148.277193 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -562.426465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714482 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.620 local terms energy: -154.186092 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -548.424245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603920 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.001 local terms energy: -147.373904 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -554.937795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.937795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343369 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.005 local terms energy: -156.607348 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -545.222485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.222485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.571445 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.045 local terms energy: -140.656445 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.171 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -531.722657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.664661 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.000 local terms energy: -132.112098 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -8.766 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -457.267625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.267625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.617531 (E_RNA) where: Base-Base interactions energy: -335.964 where: short stacking energy: -126.864 Base-Backbone interact. energy: 4.579 local terms energy: -128.232125 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -40.150 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -582.678714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.879310 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.008 local terms energy: -167.963110 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.425 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -581.677173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914975 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.003 local terms energy: -163.608078 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.131 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -570.193460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578368 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.000 local terms energy: -162.215589 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.543 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -567.935866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380648 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.000 local terms energy: -157.369643 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.386 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -562.936049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.370807 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.001 local terms energy: -153.276832 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -548.126250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268522 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -157.355 Base-Backbone interact. energy: 0.196 local terms energy: -148.413608 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -541.475297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.475297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.781366 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.042 local terms energy: -153.460960 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -541.314610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829005 (E_RNA) where: Base-Base interactions energy: -395.538 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.320 local terms energy: -145.970773 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -541.216775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.346843 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.001 local terms energy: -148.599570 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -476.183762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.183762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725488 (E_RNA) where: Base-Base interactions energy: -360.473 where: short stacking energy: -134.740 Base-Backbone interact. energy: -1.944 local terms energy: -115.308276 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -585.319447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.758642 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.000 local terms energy: -160.116359 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -582.123291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190887 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -165.136082 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.399924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504912 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.314 local terms energy: -162.663195 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.217 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -573.603010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317769 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.002 local terms energy: -159.437897 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -549.829018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.829018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.537230 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.001 local terms energy: -146.454257 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -563.946817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530341 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.294 local terms energy: -152.248161 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.311 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -558.289042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458978 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.168 local terms energy: -147.823739 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -533.995331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189488 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -145.873 Base-Backbone interact. energy: 0.240 local terms energy: -143.247350 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -487.263054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.263054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.002054 (E_RNA) where: Base-Base interactions energy: -363.263 where: short stacking energy: -134.578 Base-Backbone interact. energy: 0.282 local terms energy: -125.021817 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -522.105240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.105240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.349125 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.089 local terms energy: -140.444029 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.686 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -592.015578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.015578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.378067 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.080 local terms energy: -171.343537 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -588.164091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210121 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -161.806654 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.353 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: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -572.771455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025849 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.042 local terms energy: -159.894663 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -563.450687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.649074 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.041 local terms energy: -161.880811 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -565.256371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270809 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.297 local terms energy: -162.680444 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -545.660792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.660792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907729 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.125 local terms energy: -151.883248 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -547.060444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.060444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.525770 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.001 local terms energy: -148.530342 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -528.671309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.671309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.901575 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.189 local terms energy: -146.558626 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -479.454458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.454458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.008843 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.890 local terms energy: -117.032929 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 1.554 (S_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: 157 Temperature: 1.350000 Total energy: -516.444189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632418 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.010 local terms energy: -126.086080 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -586.951165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348351 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.004 local terms energy: -167.926340 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -584.765624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067499 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.003 local terms energy: -169.694828 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -572.845711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.307780 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.043 local terms energy: -162.311582 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -567.814743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.936931 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.000 local terms energy: -152.530383 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.681 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -568.616230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968266 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.001 local terms energy: -154.648855 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -554.337339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.337339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009785 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.007 local terms energy: -152.088141 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.211 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -540.349085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.939318 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.001 local terms energy: -142.062081 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -540.073799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.700200 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.050 local terms energy: -148.442828 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -522.157158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.157158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.440459 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.007 local terms energy: -137.320111 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -464.538806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.538806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.381105 (E_RNA) where: Base-Base interactions energy: -349.103 where: short stacking energy: -127.701 Base-Backbone interact. energy: -0.279 local terms energy: -115.998939 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -38.076 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -587.644407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785184 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.001 local terms energy: -163.052862 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -580.439666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548223 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.001 local terms energy: -162.025152 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -579.055894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.247926 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -160.376372 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.757 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: 159 Temperature: 1.050000 Total energy: -561.096221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335047 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.117 local terms energy: -161.071267 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -562.338497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.338497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.619218 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.011 local terms energy: -152.962405 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -561.518377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.518377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978436 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.001 local terms energy: -156.679110 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -542.233257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.233257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789451 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.001 local terms energy: -145.420710 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -532.808399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.808399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.840959 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.001 local terms energy: -137.960871 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -523.986682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.986682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.316041 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -146.711 Base-Backbone interact. energy: 0.102 local terms energy: -131.200039 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -477.807908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.807908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.377010 (E_RNA) where: Base-Base interactions energy: -347.103 where: short stacking energy: -133.170 Base-Backbone interact. energy: -1.953 local terms energy: -134.320565 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -585.566503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804063 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.001 local terms energy: -164.790594 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -578.066852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296076 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.011 local terms energy: -155.557823 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -48.930 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -565.799991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.034075 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.001 local terms energy: -159.938919 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -563.243534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557026 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.002 local terms energy: -164.185255 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -555.334333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.334333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536063 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.003 local terms energy: -153.946532 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -544.163698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.163698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.871904 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.019 local terms energy: -155.889325 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -540.557605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.557605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.924952 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.008 local terms energy: -135.653318 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -533.433986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.433986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.326220 (E_RNA) where: Base-Base interactions energy: -393.066 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.004 local terms energy: -141.255367 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -522.480462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.480462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087710 (E_RNA) where: Base-Base interactions energy: -393.905 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.010 local terms energy: -129.171909 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -455.690445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.690445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.861865 (E_RNA) where: Base-Base interactions energy: -329.483 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.271 local terms energy: -128.107856 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -583.907939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.907939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.097808 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.002 local terms energy: -159.932778 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -581.625065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962278 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.575 local terms energy: -162.251180 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -572.806385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222096 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.002 local terms energy: -154.776839 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -565.152369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481591 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.028 local terms energy: -157.691260 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -568.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474403 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.295 local terms energy: -153.010021 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -552.153428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004074 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.001 local terms energy: -151.507432 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -560.095137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.095137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508594 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.047 local terms energy: -152.474646 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -550.116174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.116174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.664498 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.010 local terms energy: -144.506071 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -49.646 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: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -527.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.484111 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.119 local terms energy: -140.210448 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -47.818 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -460.842396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.842396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.686984 (E_RNA) where: Base-Base interactions energy: -345.831 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.483 local terms energy: -118.373082 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 3.845 (S_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: 162 Temperature: 0.900000 Total energy: -586.335261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.335261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515122 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.042 local terms energy: -164.333656 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -577.936125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155281 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.003 local terms energy: -160.753490 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.382 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -567.352426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.352426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971467 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.002 local terms energy: -164.261345 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -564.324534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556757 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.001 local terms energy: -157.386210 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -554.781175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.293277 (E_RNA) where: Base-Base interactions energy: -400.398 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.002 local terms energy: -154.893964 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.911 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -558.823771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.104333 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.001 local terms energy: -155.053759 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -543.570280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.570280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360338 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.002 local terms energy: -149.876092 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -540.643142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.643142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.575009 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.011 local terms energy: -152.548723 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -530.622887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.622887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250962 (E_RNA) where: Base-Base interactions energy: -398.212 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.001 local terms energy: -133.037482 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -477.118485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.118485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822030 (E_RNA) where: Base-Base interactions energy: -353.256 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.424 local terms energy: -124.141615 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -584.240282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479825 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.001 local terms energy: -166.247871 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -580.908603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693441 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -162.650 Base-Backbone interact. energy: 0.457 local terms energy: -163.610420 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -564.721007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.360911 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.000 local terms energy: -160.854600 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -559.921114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.921114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221673 (E_RNA) where: Base-Base interactions energy: -402.253 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.000 local terms energy: -157.968054 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.476 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: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -548.826532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.826532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.113300 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.023 local terms energy: -139.537428 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.922 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -560.473441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765011 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.129 local terms energy: -147.828975 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -545.790958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.790958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.178268 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.001 local terms energy: -147.392071 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -539.574750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957310 (E_RNA) where: Base-Base interactions energy: -388.020 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.044 local terms energy: -151.893851 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.386 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -536.292118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.292118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380685 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.024 local terms energy: -145.892713 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -494.813749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.813749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.993661 (E_RNA) where: Base-Base interactions energy: -366.361 where: short stacking energy: -136.082 Base-Backbone interact. energy: 0.730 local terms energy: -132.362424 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -590.896462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191222 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.001 local terms energy: -160.681610 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -582.116215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336458 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.002 local terms energy: -160.087105 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -573.045641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.045641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500732 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.001 local terms energy: -160.335328 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -559.101385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311071 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.001 local terms energy: -148.678458 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.608 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: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -560.993761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129634 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.007 local terms energy: -147.702743 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -50.054 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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -548.375788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927419 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.022 local terms energy: -144.988312 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -539.005448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.005448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258990 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.007 local terms energy: -148.025775 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.854 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -547.636241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.636241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.952280 (E_RNA) where: Base-Base interactions energy: -401.459 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.000 local terms energy: -147.197201 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -527.865280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.865280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.064644 (E_RNA) where: Base-Base interactions energy: -388.121 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.001 local terms energy: -140.943036 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -457.128326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.128326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.534730 (E_RNA) where: Base-Base interactions energy: -332.072 where: short stacking energy: -119.108 Base-Backbone interact. energy: 4.559 local terms energy: -131.022164 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -587.288125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.430582 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.000 local terms energy: -167.133690 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.884 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -578.592558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.917339 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.001 local terms energy: -157.952387 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -577.225599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448195 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.005 local terms energy: -154.706106 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -555.804338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.804338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.257496 (E_RNA) where: Base-Base interactions energy: -407.371 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.001 local terms energy: -148.885791 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -557.881516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.881516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.167095 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.002 local terms energy: -153.273062 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -558.615500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.615500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880071 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.005 local terms energy: -157.280937 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -543.784625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.784625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.982568 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.486 local terms energy: -153.442462 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.324 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -533.622232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.622232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.237690 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.631 local terms energy: -140.928142 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -532.448999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.867398 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.005 local terms energy: -147.499346 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -457.796756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.796756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817849 (E_RNA) where: Base-Base interactions energy: -344.242 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.425 local terms energy: -118.150989 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -584.647744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118469 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.009 local terms energy: -169.098781 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -576.886101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075541 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.239 local terms energy: -157.069226 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -566.086417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.203872 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.043 local terms energy: -142.654353 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -48.922 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -552.069330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.233525 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.004 local terms energy: -148.515393 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -551.411809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.411809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353806 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.043 local terms energy: -149.095939 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -553.819902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112183 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.009 local terms energy: -152.121385 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -540.836089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.106184 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.156 local terms energy: -140.355598 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -554.118665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469767 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.001 local terms energy: -144.644664 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.364 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -520.755243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.755243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.272407 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.011 local terms energy: -139.013390 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -441.516623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.015676 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -119.622 Base-Backbone interact. energy: 0.039 local terms energy: -124.545402 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -582.700278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.090751 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.001 local terms energy: -160.402769 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -576.407733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.407733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795534 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.001 local terms energy: -152.762819 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -566.001019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.001019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680336 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.002 local terms energy: -151.369423 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -569.480629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.480629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.676112 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.007 local terms energy: -148.651824 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -47.792 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -560.612048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.044164 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.004 local terms energy: -147.913366 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -552.520909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997913 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.001 local terms energy: -156.258318 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -553.111052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276918 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.291 local terms energy: -149.401730 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -539.269233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.269233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556408 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.001 local terms energy: -150.302088 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.916 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -540.713663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.713663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245360 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.002 local terms energy: -142.274660 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -446.455084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.455084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313262 (E_RNA) where: Base-Base interactions energy: -330.284 where: short stacking energy: -120.913 Base-Backbone interact. energy: -1.914 local terms energy: -116.115082 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -587.495934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595820 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.012 local terms energy: -160.247460 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -587.640794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942327 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.004 local terms energy: -159.419529 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -562.174995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.823097 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.002 local terms energy: -162.112530 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -571.420924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586374 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.002 local terms energy: -157.165286 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -50.013 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -561.948009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291857 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.001 local terms energy: -152.396823 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -549.616518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.703648 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.086 local terms energy: -148.343046 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -549.016300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458018 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -155.796 Base-Backbone interact. energy: 0.554 local terms energy: -150.392651 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -541.679325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.679325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974003 (E_RNA) where: Base-Base interactions energy: -406.605 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.071 local terms energy: -135.297526 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -530.937372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.392481 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.413 local terms energy: -149.229509 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -430.249687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.249687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329511 (E_RNA) where: Base-Base interactions energy: -326.478 where: short stacking energy: -115.767 Base-Backbone interact. energy: -0.297 local terms energy: -105.554561 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -583.321975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622317 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.003 local terms energy: -168.645135 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -579.468505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689128 (E_RNA) where: Base-Base interactions energy: -408.041 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.006 local terms energy: -171.641962 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -52.136 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -576.128350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182591 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.004 local terms energy: -155.171207 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.611 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -570.490942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719413 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.001 local terms energy: -156.408452 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -559.938483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.938483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.408629 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.133 local terms energy: -147.838015 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -553.260535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.008472 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.005 local terms energy: -150.089389 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -542.647567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.647567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.051805 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.007 local terms energy: -145.499332 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -47.061 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -539.826451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.215603 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -140.161 Base-Backbone interact. energy: 0.240 local terms energy: -153.350297 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -530.484853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.484853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.049313 (E_RNA) where: Base-Base interactions energy: -386.328 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.121 local terms energy: -144.600377 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -429.278548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.278548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.600287 (E_RNA) where: Base-Base interactions energy: -318.234 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.050 local terms energy: -114.315770 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -583.234219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461031 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.005 local terms energy: -161.433205 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -575.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670689 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.285 local terms energy: -151.624658 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -575.307362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605708 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.509079 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.324 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: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -558.887995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550457 (E_RNA) where: Base-Base interactions energy: -414.229 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.004 local terms energy: -145.317258 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -560.600019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.600019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.075523 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.003 local terms energy: -158.993336 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -558.369551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.369551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400735 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.001 local terms energy: -154.758284 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.787 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -545.582416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.582416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.019550 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.169 local terms energy: -148.567059 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -537.702418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.361595 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.071 local terms energy: -145.782976 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -530.538208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079105 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -152.870 Base-Backbone interact. energy: 2.027 local terms energy: -134.553755 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -426.534682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.534682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.635116 (E_RNA) where: Base-Base interactions energy: -329.815 where: short stacking energy: -119.886 Base-Backbone interact. energy: 5.227 local terms energy: -105.047495 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -593.390299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.390299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193356 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.491 local terms energy: -171.666849 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.021 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -578.896938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.896938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237091 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.022 local terms energy: -156.203338 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -569.021411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437013 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.004 local terms energy: -151.150751 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -569.543440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.543440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326889 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.005 local terms energy: -152.733166 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -560.716965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992759 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.192129 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -553.467571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.097053 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.002 local terms energy: -152.718212 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -546.702869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037749 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.003 local terms energy: -147.120182 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -535.045634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.045634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.896615 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.052 local terms energy: -145.836739 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -517.129254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.129254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425201 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -142.128 Base-Backbone interact. energy: -0.022 local terms energy: -133.047107 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -43.706 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: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -428.204202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.204202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.111859 (E_RNA) where: Base-Base interactions energy: -315.730 where: short stacking energy: -113.495 Base-Backbone interact. energy: 0.015 local terms energy: -115.397304 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -586.587471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948961 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.002 local terms energy: -161.030521 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -574.312536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508319 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -157.876 Base-Backbone interact. energy: 1.990 local terms energy: -163.391597 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -568.617092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.179274 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.002 local terms energy: -152.943899 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -580.746688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.984926 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.000 local terms energy: -163.570968 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.284 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -555.901443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.901443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098685 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.253 local terms energy: -155.928238 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -562.030632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254112 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.280 local terms energy: -154.615421 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.049 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -531.819917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.819917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450225 (E_RNA) where: Base-Base interactions energy: -393.454 where: short stacking energy: -153.884 Base-Backbone interact. energy: 0.290 local terms energy: -139.285994 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -535.827876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.827876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.631766 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.000 local terms energy: -146.490126 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -518.646434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.646434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.437696 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.012 local terms energy: -126.670467 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -423.695595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.695595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.289166 (E_RNA) where: Base-Base interactions energy: -315.287 where: short stacking energy: -116.591 Base-Backbone interact. energy: -0.829 local terms energy: -111.173308 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -584.964738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071212 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.001 local terms energy: -159.784859 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -50.439 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -580.138462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239117 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.001 local terms energy: -163.018335 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.548 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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -566.196594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308650 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.037 local terms energy: -159.680269 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.157 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -562.887857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363276 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.015 local terms energy: -163.060400 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -560.644572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384636 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.239 local terms energy: -155.313836 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -537.143369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.143369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727291 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.003 local terms energy: -135.648531 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -47.242 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: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -556.968442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.968442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136633 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.001 local terms energy: -150.202081 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.206 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -547.454764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723048 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.018 local terms energy: -149.063911 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.644 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -547.514310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820432 (E_RNA) where: Base-Base interactions energy: -401.582 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.002 local terms energy: -146.236831 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -416.482465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.482465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.358734 (E_RNA) where: Base-Base interactions energy: -305.509 where: short stacking energy: -112.203 Base-Backbone interact. energy: 2.970 local terms energy: -115.819996 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -586.729817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849781 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.001 local terms energy: -162.295151 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -576.441602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976954 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.011 local terms energy: -160.561472 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.184 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: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -563.157532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.157532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387372 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.008 local terms energy: -156.968212 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -567.611219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751855 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.007 local terms energy: -155.011213 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -559.904517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.027584 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.002 local terms energy: -151.961642 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.217 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -549.042635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.042635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286146 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -157.656 Base-Backbone interact. energy: 0.092 local terms energy: -142.968148 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -46.651 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: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -555.600356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.600356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285101 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.002 local terms energy: -157.423293 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -547.191293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.399081 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.004 local terms energy: -143.511336 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -50.554 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -536.802558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.802558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.538291 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.003 local terms energy: -132.107662 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -412.151218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.151218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.733745 (E_RNA) where: Base-Base interactions energy: -302.650 where: short stacking energy: -100.806 Base-Backbone interact. energy: 1.054 local terms energy: -112.138216 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -591.201797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.201797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556746 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.000 local terms energy: -162.218140 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -578.240147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.673404 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -159.232 Base-Backbone interact. energy: 1.023 local terms energy: -165.408695 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -578.023381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.023381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172935 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.001 local terms energy: -162.524718 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -561.358969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.633838 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.002 local terms energy: -152.342949 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -548.261847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464223 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.007 local terms energy: -148.222480 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -550.841954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.841954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.066470 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.004 local terms energy: -144.463540 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.230 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -537.100815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.100815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.713503 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.125 local terms energy: -141.179936 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -49.226 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -544.098173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.098173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186520 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -156.054 Base-Backbone interact. energy: 0.986 local terms energy: -140.987892 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.010 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -527.799255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.799255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514379 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.005 local terms energy: -139.893918 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -422.663314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.663314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.073346 (E_RNA) where: Base-Base interactions energy: -317.885 where: short stacking energy: -112.635 Base-Backbone interact. energy: 0.702 local terms energy: -108.890108 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -587.043029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225609 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.003 local terms energy: -168.206762 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.392 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -575.464733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520060 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.291 local terms energy: -161.013754 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -573.947612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104417 (E_RNA) where: Base-Base interactions energy: -415.286 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.005 local terms energy: -158.813710 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.028 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -563.687270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.687270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486453 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.001 local terms energy: -164.727610 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -556.040780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.040780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651914 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.288 local terms energy: -163.564695 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -547.259712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.408551 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.001 local terms energy: -147.923624 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -534.409007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799638 (E_RNA) where: Base-Base interactions energy: -397.690 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.048 local terms energy: -137.061555 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -46.268 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -528.680938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.680938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.284471 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.002 local terms energy: -144.204843 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -527.743831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.743831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.916356 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.003 local terms energy: -141.761885 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -421.686719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.686719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.982564 (E_RNA) where: Base-Base interactions energy: -308.937 where: short stacking energy: -110.395 Base-Backbone interact. energy: 0.548 local terms energy: -116.594093 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -586.278784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667825 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.002 local terms energy: -169.186267 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -51.149 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -576.488373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153819 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.001 local terms energy: -162.940938 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -577.193651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540297 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.001 local terms energy: -161.269125 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.431 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -557.360712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.360712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.542979 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.154 local terms energy: -149.292658 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -553.708991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080564 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.004 local terms energy: -148.441643 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -552.031859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.031859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559332 (E_RNA) where: Base-Base interactions energy: -404.599 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.448 local terms energy: -147.512740 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -534.925961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116959 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.002 local terms energy: -142.520479 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -45.556 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -537.026328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.026328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440134 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.288 local terms energy: -143.565657 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.532 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -530.693323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.693323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.018009 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.270 local terms energy: -142.471411 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -45.856 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -413.979150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.979150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.060899 (E_RNA) where: Base-Base interactions energy: -317.416 where: short stacking energy: -112.203 Base-Backbone interact. energy: 3.814 local terms energy: -104.459517 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -587.221952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.221952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.289591 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -166.281307 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -52.439 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -576.713403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017908 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.575 local terms energy: -163.605293 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -562.692788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.692788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805455 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.011 local terms energy: -150.549606 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.757 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -564.817262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057108 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.003 local terms energy: -150.099832 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -556.637009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107151 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.012 local terms energy: -143.860441 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -551.694698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.954951 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.028 local terms energy: -151.950141 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -538.505331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.825379 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.008 local terms energy: -141.757308 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -47.360 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: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -518.450515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.450515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.134329 (E_RNA) where: Base-Base interactions energy: -380.757 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.017 local terms energy: -138.359617 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -528.806880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.806880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069771 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.305 local terms energy: -143.486008 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -46.050 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -410.125966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.125966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.895793 (E_RNA) where: Base-Base interactions energy: -305.355 where: short stacking energy: -103.937 Base-Backbone interact. energy: -1.527 local terms energy: -106.013799 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -586.760770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.760770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879827 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.136 local terms energy: -167.360171 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.670 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -569.793549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219078 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.421 local terms energy: -159.300256 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.160 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -563.529115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140327 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.280 local terms energy: -149.668678 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -562.425412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663696 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.047 local terms energy: -154.009276 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.188 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -559.490570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884362 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.043 local terms energy: -150.833777 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.473 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -552.618705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.618705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062198 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.003 local terms energy: -160.240243 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.672 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -557.086508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856048 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.015 local terms energy: -162.268374 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -539.758423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.758423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077859 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.000 local terms energy: -149.405269 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -520.976980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.642067 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.016 local terms energy: -125.583410 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -425.429006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.429006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.693435 (E_RNA) where: Base-Base interactions energy: -323.040 where: short stacking energy: -118.179 Base-Backbone interact. energy: 0.554 local terms energy: -106.206839 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -576.708701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.708701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098652 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.004 local terms energy: -166.032250 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -584.054079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343826 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.127 local terms energy: -167.991220 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -570.397156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598554 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.030 local terms energy: -158.559128 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -562.499514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.499514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.856832 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.015 local terms energy: -157.174807 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -563.134102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374883 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.004 local terms energy: -149.540626 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -543.866660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320013 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.004 local terms energy: -141.486779 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -545.119894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.462320 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.417 local terms energy: -135.463563 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -543.942460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.942460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253791 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.011 local terms energy: -146.729082 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -536.417872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.417872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.005057 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.243 local terms energy: -146.614270 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -415.872636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.872636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.628540 (E_RNA) where: Base-Base interactions energy: -318.160 where: short stacking energy: -108.905 Base-Backbone interact. energy: 0.898 local terms energy: -101.367166 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -582.944649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366612 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -158.782805 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -580.835890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131191 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.001 local terms energy: -166.486227 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -572.866450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.866450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250484 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.001 local terms energy: -155.406487 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -564.905453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344374 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.026 local terms energy: -150.372816 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -558.254355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784040 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.003 local terms energy: -150.708224 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -544.432494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.432494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013142 (E_RNA) where: Base-Base interactions energy: -394.959 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.008 local terms energy: -150.046506 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -47.485 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -547.634600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788743 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.001 local terms energy: -147.841156 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -532.527592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.527592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.917046 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.241 local terms energy: -138.039719 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -528.740254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.029054 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.005 local terms energy: -150.660035 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -414.244517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.244517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.585400 (E_RNA) where: Base-Base interactions energy: -314.577 where: short stacking energy: -95.317 Base-Backbone interact. energy: 0.377 local terms energy: -100.386277 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -26.286 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -581.858817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150465 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.002 local terms energy: -158.567501 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -585.499783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844019 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.001 local terms energy: -170.628022 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -568.168877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.168877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704067 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.004 local terms energy: -156.027168 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -563.262889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732588 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.001 local terms energy: -155.842793 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -558.014870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107389 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.000 local terms energy: -151.037677 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.084 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: 182 Temperature: 1.150000 Total energy: -547.751755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.751755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.241834 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.031 local terms energy: -149.270742 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.675 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: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -547.765183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.409891 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.413 local terms energy: -144.466042 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -547.043693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639966 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.005 local terms energy: -147.466864 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -45.254 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -532.874423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648015 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.004 local terms energy: -143.285182 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -391.200416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.200416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372761 (E_RNA) where: Base-Base interactions energy: -287.099 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.373 local terms energy: -110.900994 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 7.172 (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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -589.762247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822317 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.157 local terms energy: -162.246820 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -577.292746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.292746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632843 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.041 local terms energy: -158.524991 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -567.494324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.845502 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.010 local terms energy: -154.011103 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -565.527309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763514 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.270 local terms energy: -156.977329 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -554.913986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173485 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.003 local terms energy: -143.741090 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -552.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419175 (E_RNA) where: Base-Base interactions energy: -389.757 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.002 local terms energy: -163.659787 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -557.207310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.389810 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.010 local terms energy: -156.224452 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.795 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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -534.492021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.492021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.149151 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.007 local terms energy: -142.351390 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -524.706126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.057152 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -139.782 Base-Backbone interact. energy: -0.252 local terms energy: -142.916573 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -46.518 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -413.931108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.931108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.218330 (E_RNA) where: Base-Base interactions energy: -327.855 where: short stacking energy: -126.068 Base-Backbone interact. energy: -1.144 local terms energy: -90.219739 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -593.365442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.717487 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.165 local terms energy: -167.199985 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -577.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.616211 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.291 local terms energy: -162.360147 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -571.297658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664910 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.011 local terms energy: -162.820625 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -567.565915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.868580 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.000 local terms energy: -161.290677 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -565.740966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002875 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.001 local terms energy: -152.717283 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -544.890478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661174 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.007 local terms energy: -154.619326 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -537.968536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638585 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.654 local terms energy: -140.865592 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -548.157199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.157199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884197 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.004 local terms energy: -154.276867 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -528.767085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.767085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.022703 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.001 local terms energy: -137.803583 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.074 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -407.834182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.834182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.712247 (E_RNA) where: Base-Base interactions energy: -309.644 where: short stacking energy: -114.171 Base-Backbone interact. energy: 2.838 local terms energy: -103.905984 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -594.898792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.898792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469840 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -171.455623 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -579.786994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998966 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.002 local terms energy: -163.287653 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.074 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -564.785135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.785135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541352 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.042 local terms energy: -163.182580 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -567.533692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695676 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.002 local terms energy: -165.882181 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -561.917044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.396531 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.001 local terms energy: -154.692025 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -552.194956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032499 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.207 local terms energy: -151.789506 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.838 (S_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: 185 Temperature: 1.200000 Total energy: -537.276420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.276420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.877896 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.004 local terms energy: -139.013361 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -47.908 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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -547.290068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.290068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020210 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.008 local terms energy: -146.517335 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -544.685139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.685139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964114 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.018 local terms energy: -142.968285 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -50.072 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -423.410052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.410052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.008002 (E_RNA) where: Base-Base interactions energy: -328.155 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.946 local terms energy: -99.907060 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -587.505439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766675 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.004 local terms energy: -165.956389 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.239 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -579.603089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138679 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.659722 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -573.054623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.054623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.383081 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.003 local terms energy: -164.295849 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -569.447506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.447506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673871 (E_RNA) where: Base-Base interactions energy: -418.885 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.001 local terms energy: -152.880652 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -553.427938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614919 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.022 local terms energy: -140.285633 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -559.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.363350 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -154.752296 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.111 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -531.864456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.864456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.757741 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.042 local terms energy: -145.549765 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -531.767852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.269623 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.004 local terms energy: -145.289821 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -521.002030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.507003 (E_RNA) where: Base-Base interactions energy: -382.895 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.062 local terms energy: -138.549814 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -419.974993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.974993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.770534 (E_RNA) where: Base-Base interactions energy: -309.861 where: short stacking energy: -104.571 Base-Backbone interact. energy: -0.144 local terms energy: -114.765795 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -584.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252180 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.001 local terms energy: -166.539343 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -573.503507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733429 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.001 local terms energy: -158.184900 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -51.240 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: 187 Temperature: 1.000000 Total energy: -576.268589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.268589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716950 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.014 local terms energy: -159.112240 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -569.428076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716213 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.003 local terms energy: -148.897300 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -48.411 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: 187 Temperature: 1.100000 Total energy: -560.364882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680332 (E_RNA) where: Base-Base interactions energy: -408.409 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.005 local terms energy: -152.266767 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -545.283647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.283647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.522623 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.385 local terms energy: -147.505497 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.678 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -529.625617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.396057 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.002 local terms energy: -133.660335 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -532.451121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.568884 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.025 local terms energy: -147.664134 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -543.862182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.862182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035717 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.014 local terms energy: -147.218480 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -421.884106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.884106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.440673 (E_RNA) where: Base-Base interactions energy: -310.896 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.914 local terms energy: -113.629782 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -578.927905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.927905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015778 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.001 local terms energy: -155.877054 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -581.973639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.261128 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.123 local terms energy: -155.655876 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -569.315534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.315534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100576 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.001 local terms energy: -154.612982 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -571.405736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.699030 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.004 local terms energy: -153.191063 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -555.666297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249347 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.042 local terms energy: -149.218345 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -559.251919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.251919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654401 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.002 local terms energy: -155.477992 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -537.843718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587089 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.003 local terms energy: -138.153802 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -535.810077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.810077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.060756 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.001 local terms energy: -141.889806 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -45.386 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -529.282647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.282647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525806 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.002 local terms energy: -135.048038 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.167 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: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -399.908459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.908459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.391418 (E_RNA) where: Base-Base interactions energy: -297.317 where: short stacking energy: -115.429 Base-Backbone interact. energy: 1.984 local terms energy: -109.058096 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -591.890335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021426 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.132 local terms energy: -171.048133 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -583.344083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806464 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.001 local terms energy: -168.429028 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -561.664752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.756669 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.009 local terms energy: -149.298424 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -563.356772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.356772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.730466 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.003 local terms energy: -161.231540 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -561.565514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903858 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.002 local terms energy: -156.857631 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.711 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -562.233975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463840 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.002 local terms energy: -152.834074 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -542.747957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001972 (E_RNA) where: Base-Base interactions energy: -389.494 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.381 local terms energy: -153.126929 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.896 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -549.637765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.637765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.456259 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.235434 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -520.401391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.401391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463778 (E_RNA) where: Base-Base interactions energy: -386.736 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.002 local terms energy: -135.656278 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -408.607409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.607409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230923 (E_RNA) where: Base-Base interactions energy: -307.905 where: short stacking energy: -108.647 Base-Backbone interact. energy: 1.198 local terms energy: -109.523498 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 7.624 (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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -589.169542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.169542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.598517 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.005 local terms energy: -168.314846 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -51.090 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -578.677805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.322644 (E_RNA) where: Base-Base interactions energy: -414.459 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.001 local terms energy: -164.863383 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -578.373367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086855 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.000 local terms energy: -159.613044 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -567.386362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.508766 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.010 local terms energy: -150.229182 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.342 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -563.758272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.758272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521984 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.336 local terms energy: -159.262916 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -557.947691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.678010 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.026 local terms energy: -153.690797 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -546.767590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122215 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.001 local terms energy: -149.429730 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -541.679201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.679201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.293538 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.044 local terms energy: -147.067388 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.481 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -518.858195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.858195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695666 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.049 local terms energy: -133.722757 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -404.425359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.425359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.398279 (E_RNA) where: Base-Base interactions energy: -308.725 where: short stacking energy: -101.772 Base-Backbone interact. energy: -0.290 local terms energy: -98.383143 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -587.702648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899547 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.001 local terms energy: -165.717294 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -51.343 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: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -583.312684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677274 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.006 local terms energy: -157.281005 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -577.042659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.042659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.335123 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.043 local terms energy: -166.638285 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -568.821541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.821541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.073126 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.575 local terms energy: -155.215226 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -575.486735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653866 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.006 local terms energy: -154.503998 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.290 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: 191 Temperature: 1.150000 Total energy: -561.628629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.628629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708681 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.007 local terms energy: -154.806079 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -50.898 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -546.789848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335900 (E_RNA) where: Base-Base interactions energy: -392.422 where: short stacking energy: -152.575 Base-Backbone interact. energy: 0.199 local terms energy: -155.113060 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -517.420722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.420722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.857709 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.019 local terms energy: -138.718689 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -543.053467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121404 (E_RNA) where: Base-Base interactions energy: -396.975 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.045 local terms energy: -147.101215 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -386.175783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.175783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.098038 (E_RNA) where: Base-Base interactions energy: -298.921 where: short stacking energy: -105.184 Base-Backbone interact. energy: 0.902 local terms energy: -93.078369 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -577.449798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.449798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576190 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.009 local terms energy: -164.075556 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.901 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -577.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754173 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.240 local terms energy: -168.942821 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -574.346652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534172 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -159.674 Base-Backbone interact. energy: 1.901 local terms energy: -158.430836 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -567.684066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.684066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000468 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -160.381 Base-Backbone interact. energy: 0.703 local terms energy: -156.981924 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.004 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -562.774166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.774166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356666 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.294 local terms energy: -157.979129 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -554.074731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.074731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772402 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.001 local terms energy: -153.533834 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -537.143859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.143859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.261411 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.159 local terms energy: -138.722888 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -544.895809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.000599 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.006 local terms energy: -145.063502 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.080 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -542.879703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149608 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.001 local terms energy: -147.130119 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -395.134500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.134500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.281177 (E_RNA) where: Base-Base interactions energy: -289.988 where: short stacking energy: -103.499 Base-Backbone interact. energy: -0.016 local terms energy: -114.277024 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -580.797574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985417 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.290 local terms energy: -163.362239 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -579.936158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.936158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149123 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.001 local terms energy: -155.279414 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.870 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: 193 Temperature: 1.000000 Total energy: -577.711443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858500 (E_RNA) where: Base-Base interactions energy: -416.627 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.004 local terms energy: -161.227430 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.230 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -562.881717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.881717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065421 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.282 local terms energy: -154.138436 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -51.677 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -570.639736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.084281 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.044 local terms energy: -155.835046 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.577 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -543.427933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.427933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654251 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.011 local terms energy: -151.475995 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -550.558148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.558148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.758827 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.002 local terms energy: -133.920243 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -50.305 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -546.644536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.644536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.110474 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.001 local terms energy: -149.806988 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -546.955525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758469 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.006 local terms energy: -148.649636 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -47.419 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -377.662649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.662649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.060277 (E_RNA) where: Base-Base interactions energy: -290.435 where: short stacking energy: -102.557 Base-Backbone interact. energy: 2.479 local terms energy: -97.104711 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -591.051935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314835 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.001 local terms energy: -163.380202 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -578.841534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174568 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.002 local terms energy: -161.746699 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -574.732289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998323 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.002 local terms energy: -159.801510 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -562.411909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111075 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.049 local terms energy: -150.882310 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -556.663741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941861 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.001 local terms energy: -144.649932 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -540.948844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673211 (E_RNA) where: Base-Base interactions energy: -399.477 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.002 local terms energy: -142.194778 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -529.095001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.330894 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.011 local terms energy: -132.459220 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -45.947 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -539.919472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.582865 (E_RNA) where: Base-Base interactions energy: -391.828 where: short stacking energy: -151.135 Base-Backbone interact. energy: 0.830 local terms energy: -149.748852 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -526.866142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479308 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.325 local terms energy: -135.032525 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -48.928 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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -367.663725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.663725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.017933 (E_RNA) where: Base-Base interactions energy: -262.155 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.215 local terms energy: -113.648632 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -596.136586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345619 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.000 local terms energy: -167.432295 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -576.546099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.546099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869845 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.904324 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.258 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -571.241371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005013 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.001 local terms energy: -160.495369 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -562.374708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.374708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648179 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.027 local terms energy: -149.134715 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -560.549101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457970 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.414 local terms energy: -159.097894 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -549.327618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613175 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.001 local terms energy: -136.933941 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -529.874502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.874502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873510 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -153.547 Base-Backbone interact. energy: 0.197 local terms energy: -146.857348 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -545.047829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204532 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.001 local terms energy: -149.914971 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -533.498389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.498389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.305377 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -148.672 Base-Backbone interact. energy: 2.841 local terms energy: -143.446549 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -352.003743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.003743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.434203 (E_RNA) where: Base-Base interactions energy: -269.831 where: short stacking energy: -83.508 Base-Backbone interact. energy: 2.404 local terms energy: -97.006969 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -583.841351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062040 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.001 local terms energy: -170.913157 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -581.056302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.056302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429964 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.001 local terms energy: -171.014063 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -574.138644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535075 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.003 local terms energy: -154.334919 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -563.113462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.113462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548631 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.001 local terms energy: -150.821028 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -550.515431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.090649 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.015 local terms energy: -144.049758 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -559.549585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270140 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.010 local terms energy: -153.379492 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -536.470941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.446468 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.003 local terms energy: -138.016139 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -524.214639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.214639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.079310 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.170 local terms energy: -146.965062 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -534.609722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.609722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.695403 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.002 local terms energy: -141.539775 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -48.336 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: 196 Temperature: 1.350000 Total energy: -439.753788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.753788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.422379 (E_RNA) where: Base-Base interactions energy: -327.754 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.667 local terms energy: -116.001255 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -595.995861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.995861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479515 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.001 local terms energy: -166.411001 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -584.368771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540501 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.041 local terms energy: -165.570385 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.362 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -567.925442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.925442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558966 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.002 local terms energy: -156.458420 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -561.540051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.997923 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.009 local terms energy: -153.688190 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -562.333977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.333977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838272 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.003 local terms energy: -157.255345 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -559.309999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.309999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826715 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.001 local terms energy: -152.446164 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -561.154538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579922 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.001 local terms energy: -153.833763 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -539.033603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.033603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.097209 (E_RNA) where: Base-Base interactions energy: -390.245 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.001 local terms energy: -148.851110 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -47.970 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -521.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.109932 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.343 local terms energy: -137.256408 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -458.641154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.641154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.656514 (E_RNA) where: Base-Base interactions energy: -346.789 where: short stacking energy: -133.221 Base-Backbone interact. energy: 2.095 local terms energy: -118.962293 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -587.022881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556064 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.640 local terms energy: -168.855303 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -576.629150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116859 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.002 local terms energy: -161.397923 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -573.731440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081865 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.332 local terms energy: -155.237534 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -553.958213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.958213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193264 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.040 local terms energy: -148.023569 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -558.522233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004314 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.001 local terms energy: -148.086270 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -545.163274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.163274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.352505 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.001 local terms energy: -152.518068 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -44.564 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -545.725219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.725219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.512727 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.753 local terms energy: -140.145483 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -539.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061711 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.018 local terms energy: -135.467053 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -521.462909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.965021 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.144 local terms energy: -134.256316 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.516 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -458.962897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.924531 (E_RNA) where: Base-Base interactions energy: -352.672 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.990 local terms energy: -110.788652 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -581.207784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666414 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.293 local terms energy: -163.091007 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -577.961254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214280 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.002 local terms energy: -163.574529 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.924 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: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -568.698764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047533 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -156.166 Base-Backbone interact. energy: 0.057 local terms energy: -152.321887 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -46.561 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -563.796011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.968505 (E_RNA) where: Base-Base interactions energy: -411.471 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.167 local terms energy: -152.434130 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -541.899559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.429348 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.002 local terms energy: -152.562047 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -551.246726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.246726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862965 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.029 local terms energy: -155.143114 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -538.579971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.579971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.026675 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.004 local terms energy: -140.032580 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -524.386517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.454769 (E_RNA) where: Base-Base interactions energy: -382.895 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.017 local terms energy: -143.542681 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -531.065785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.257394 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.157 local terms energy: -149.330210 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -48.578 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -456.680349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.680349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.415762 (E_RNA) where: Base-Base interactions energy: -341.468 where: short stacking energy: -129.089 Base-Backbone interact. energy: 0.752 local terms energy: -119.700200 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -586.195460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911624 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.042 local terms energy: -170.803263 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -579.318022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.875306 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.002 local terms energy: -158.205022 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -565.102301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.102301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695576 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.003 local terms energy: -158.826261 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -563.565424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.926582 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.005 local terms energy: -158.767681 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.362 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -542.757720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.265758 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.007 local terms energy: -143.857814 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -556.871692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.871692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747668 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.002 local terms energy: -161.807228 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -544.760375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.999554 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.001 local terms energy: -144.655036 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.518 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -540.310971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.310971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.823394 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -154.496 Base-Backbone interact. energy: 0.424 local terms energy: -142.328766 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -535.176631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.176631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.323176 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.009 local terms energy: -143.450433 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -43.717 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -451.512552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.512552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.696538 (E_RNA) where: Base-Base interactions energy: -343.109 where: short stacking energy: -127.376 Base-Backbone interact. energy: 2.678 local terms energy: -116.265933 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -594.893403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164723 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.000 local terms energy: -162.917751 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -579.593283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850532 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.001 local terms energy: -156.477306 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -569.902971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.902971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.011761 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.083 local terms energy: -147.733532 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -565.065554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.065554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.598391 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.001 local terms energy: -153.784656 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -543.065926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.674423 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.085 local terms energy: -139.130707 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.815 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -549.188775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.543025 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.002 local terms energy: -134.649132 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -47.338 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -544.408574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009703 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.489 local terms energy: -146.473483 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.322 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -540.949926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.949926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.125508 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.001 local terms energy: -146.472403 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -539.008218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.620310 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -156.202 Base-Backbone interact. energy: 0.809 local terms energy: -136.676950 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -447.460671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.460671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.349736 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.039 local terms energy: -130.473746 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -589.940162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206573 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.001 local terms energy: -159.987712 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -581.343395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.343395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609900 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.001 local terms energy: -166.730743 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -567.264081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523294 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.042 local terms energy: -154.470424 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -563.481017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.481017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669841 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.280 local terms energy: -150.029130 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -48.294 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -555.016057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.141054 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.003 local terms energy: -150.066709 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -538.240588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.240588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529315 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.003 local terms energy: -142.412044 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -549.990695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.990695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318846 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -160.153 Base-Backbone interact. energy: 2.195 local terms energy: -148.833233 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -536.060477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.060477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429259 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -154.374 Base-Backbone interact. energy: 0.136 local terms energy: -142.099322 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.056 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -545.995868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.995868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434980 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.048 local terms energy: -144.004471 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -457.508160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.508160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.436733 (E_RNA) where: Base-Base interactions energy: -338.112 where: short stacking energy: -125.394 Base-Backbone interact. energy: -1.346 local terms energy: -120.978485 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -584.630257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.630257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458253 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.000 local terms energy: -165.599552 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -578.545935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934967 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.001 local terms energy: -154.307624 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.545 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -577.161433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543145 (E_RNA) where: Base-Base interactions energy: -412.912 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.124 local terms energy: -164.507934 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -46.028 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -566.931296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.931296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258453 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.001 local terms energy: -144.958502 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -554.347279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.347279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756692 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.007 local terms energy: -150.981466 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -559.563642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.805713 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -160.069 Base-Backbone interact. energy: 0.135 local terms energy: -151.839679 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -540.773734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.773734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069356 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.026 local terms energy: -141.569085 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -538.152266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.152266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.196724 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.212 local terms energy: -141.798518 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -48.869 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -526.261374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.261374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531193 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.003 local terms energy: -136.603091 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -42.477 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -449.098974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.098974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.125039 (E_RNA) where: Base-Base interactions energy: -351.207 where: short stacking energy: -132.596 Base-Backbone interact. energy: 0.427 local terms energy: -102.434198 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -582.414963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954078 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.246 local terms energy: -157.963306 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -586.792000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873508 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.000 local terms energy: -161.895925 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -52.720 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -567.785879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037755 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.040 local terms energy: -161.188716 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.945 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -579.407352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715261 (E_RNA) where: Base-Base interactions energy: -411.936 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.002 local terms energy: -167.777328 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -558.256470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610733 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.642 local terms energy: -146.579023 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -546.577803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.577803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.790178 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.042 local terms energy: -141.717076 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -539.950553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.950553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453334 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.002 local terms energy: -140.371956 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -525.609249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.014860 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.124 local terms energy: -134.910816 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -528.818435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.818435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.297443 (E_RNA) where: Base-Base interactions energy: -386.294 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.175 local terms energy: -142.827708 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -462.332645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.332645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930178 (E_RNA) where: Base-Base interactions energy: -340.608 where: short stacking energy: -114.533 Base-Backbone interact. energy: 3.406 local terms energy: -127.727862 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -585.513719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.513719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.908458 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.006 local terms energy: -166.627567 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -577.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201685 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.010 local terms energy: -154.149707 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -50.606 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -573.738889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956553 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.246 local terms energy: -157.122945 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -565.044586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408331 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.001 local terms energy: -157.234559 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -563.884766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.822841 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.000 local terms energy: -160.859537 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.364 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -555.511713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164794 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.005 local terms energy: -146.994569 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -547.542688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034524 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.003 local terms energy: -145.832333 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.524 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -541.860360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.860360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.329577 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.001 local terms energy: -146.834740 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -523.366277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.366277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.928849 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.006 local terms energy: -130.251138 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -46.076 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: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -453.978870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.978870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.555588 (E_RNA) where: Base-Base interactions energy: -331.704 where: short stacking energy: -121.371 Base-Backbone interact. energy: 0.834 local terms energy: -130.685334 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -576.697799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832555 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.223 local terms energy: -165.129775 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -583.796295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.796295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034435 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.002 local terms energy: -167.707463 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -50.656 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -573.546675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830383 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.005 local terms energy: -154.041471 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.555 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -572.574827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.574827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657195 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.212 local terms energy: -145.525962 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -567.183253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.183253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572288 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.002 local terms energy: -150.991187 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -557.606394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.606394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.884198 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -155.519 Base-Backbone interact. energy: 0.474 local terms energy: -146.717240 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -544.013302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895795 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.003 local terms energy: -144.706971 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.882 (S_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: 206 Temperature: 1.250000 Total energy: -538.305651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.875954 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.004 local terms energy: -145.838365 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -532.949963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.949963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.163228 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.593 local terms energy: -141.643760 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.109 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: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -466.195271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.195271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.676243 (E_RNA) where: Base-Base interactions energy: -354.261 where: short stacking energy: -129.176 Base-Backbone interact. energy: 2.354 local terms energy: -115.768529 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 1.481 (S_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: 207 Temperature: 0.900000 Total energy: -582.335995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.335995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469355 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.018 local terms energy: -160.164451 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -577.302403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737911 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.042 local terms energy: -157.058170 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -573.291061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509609 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.007 local terms energy: -160.638134 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.424 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -562.425087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910507 (E_RNA) where: Base-Base interactions energy: -407.030 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.090 local terms energy: -155.790585 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -560.532275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033068 (E_RNA) where: Base-Base interactions energy: -398.413 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.001 local terms energy: -162.619090 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -552.214758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.526428 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.005 local terms energy: -160.160557 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -548.043357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.043357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254854 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.314 local terms energy: -154.710621 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -547.820534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218135 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.002 local terms energy: -144.515884 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -525.787091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.787091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.291135 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.008 local terms energy: -126.230155 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -481.660212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.660212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.036578 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -133.989 Base-Backbone interact. energy: 0.350 local terms energy: -124.413194 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -581.516854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.677960 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -165.889430 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.816 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -584.004552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230723 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.212 local terms energy: -154.769606 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -565.429227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268359 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.005 local terms energy: -147.012937 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -568.283912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754859 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.001 local terms energy: -154.329884 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -557.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072980 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.198 local terms energy: -149.384377 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.710 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: 208 Temperature: 1.150000 Total energy: -553.183935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612806 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.002 local terms energy: -139.277644 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.132 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -538.000418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.398547 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.029 local terms energy: -138.034245 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -540.768114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400968 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.004 local terms energy: -144.631490 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -523.867756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.093336 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.179 local terms energy: -137.288803 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -46.632 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: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -483.615375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.615375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.429533 (E_RNA) where: Base-Base interactions energy: -346.855 where: short stacking energy: -126.746 Base-Backbone interact. energy: 1.384 local terms energy: -140.958123 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -579.499933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805406 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.003 local terms energy: -153.180521 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.406 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -577.885481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.885481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225073 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.298 local terms energy: -159.281119 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -579.196524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428419 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.000 local terms energy: -162.380076 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.662 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: 209 Temperature: 1.050000 Total energy: -557.414317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.414317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630492 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.004 local terms energy: -147.119201 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -558.226284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.226284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.442453 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.042 local terms energy: -156.506489 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -556.124802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.124802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560679 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.213 local terms energy: -146.352771 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -545.451636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.451636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.685704 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.002 local terms energy: -146.212866 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -552.237929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414892 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.007 local terms energy: -145.667526 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.545 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: 209 Temperature: 1.300000 Total energy: -531.508228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.508228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808336 (E_RNA) where: Base-Base interactions energy: -389.600 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.007 local terms energy: -142.202096 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -465.190453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.190453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251308 (E_RNA) where: Base-Base interactions energy: -337.025 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.581 local terms energy: -130.645727 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -585.145965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513311 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -158.026152 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -596.907795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.907795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134604 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.007 local terms energy: -175.906319 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -563.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634933 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.006 local terms energy: -145.836985 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.291 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -565.238427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488964 (E_RNA) where: Base-Base interactions energy: -405.281 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.009 local terms energy: -160.198886 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -566.456111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707313 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.044 local terms energy: -155.907521 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -564.302887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.302887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245813 (E_RNA) where: Base-Base interactions energy: -401.348 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.212 local terms energy: -163.686668 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -544.060106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.060106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165910 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.002 local terms energy: -145.417763 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -540.460945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745933 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.001 local terms energy: -143.899690 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -533.095899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.363545 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -154.712 Base-Backbone interact. energy: 1.984 local terms energy: -134.683159 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.346 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -483.992989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.992989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.205218 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -126.224 Base-Backbone interact. energy: -0.342 local terms energy: -128.012212 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -590.512488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603319 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.001 local terms energy: -158.192063 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -49.303 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -582.270263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.270263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385251 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.924852 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.857 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -567.533649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.575359 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.001 local terms energy: -152.649776 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.665 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -569.921493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.110912 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.166 local terms energy: -151.046426 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.013 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -555.074796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.353898 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.001 local terms energy: -143.276548 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -49.378 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -557.822635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.822635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.985560 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.006 local terms energy: -149.464302 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.855 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -551.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.847231 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.011 local terms energy: -149.336196 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -544.494805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684931 (E_RNA) where: Base-Base interactions energy: -391.460 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.001 local terms energy: -153.224021 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.392 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -529.269276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.269276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.435043 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.164 local terms energy: -133.281296 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -463.513787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.513787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.410123 (E_RNA) where: Base-Base interactions energy: -337.049 where: short stacking energy: -126.066 Base-Backbone interact. energy: -0.993 local terms energy: -126.367699 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -587.801665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220620 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.001 local terms energy: -160.993886 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -583.745361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247184 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.008 local terms energy: -162.149540 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.271 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: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -569.180782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551073 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.044 local terms energy: -160.179930 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -555.190327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738410 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.001 local terms energy: -142.912333 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -565.811418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.811418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.056760 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.129 local terms energy: -157.278694 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -551.372054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.076861 (E_RNA) where: Base-Base interactions energy: -402.934 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.126 local terms energy: -149.016436 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -558.464268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795245 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.003 local terms energy: -152.968345 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -545.769861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632250 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.249 local terms energy: -139.078028 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -453.759284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.759284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.622016 (E_RNA) where: Base-Base interactions energy: -326.777 where: short stacking energy: -118.392 Base-Backbone interact. energy: 0.686 local terms energy: -130.531077 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -521.078693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.078693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.705150 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.022 local terms energy: -130.059050 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -591.630607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056542 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.001 local terms energy: -166.119642 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -585.694722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976278 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.041 local terms energy: -161.341784 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -51.800 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -567.555256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728287 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.124 local terms energy: -148.542502 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.629 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -569.967003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577121 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.122 local terms energy: -156.155912 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -556.628544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.910130 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.001 local terms energy: -145.462638 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -48.064 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -556.130276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677071 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.335 local terms energy: -159.173963 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -549.878619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.307710 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.010 local terms energy: -144.699574 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -50.474 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -545.587399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493642 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.006 local terms energy: -147.051808 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -468.483366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.483366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491328 (E_RNA) where: Base-Base interactions energy: -343.314 where: short stacking energy: -131.837 Base-Backbone interact. energy: -1.158 local terms energy: -128.019557 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -527.973380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.973380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.592924 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.001 local terms energy: -136.679436 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -594.198871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390008 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.007 local terms energy: -167.289675 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -578.354522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619861 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.000 local terms energy: -164.663943 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -567.022128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403426 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.002 local terms energy: -152.206320 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -562.108946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395684 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.000 local terms energy: -154.655528 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -564.338911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660865 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.345 local terms energy: -152.925705 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.497 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: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -561.626904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075699 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.041 local terms energy: -159.757791 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -549.983924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432634 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.002 local terms energy: -153.897079 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -537.631744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.631744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.128907 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.000 local terms energy: -143.602308 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -547.177774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504152 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.021 local terms energy: -141.677359 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.602 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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -450.177286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.177286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.379802 (E_RNA) where: Base-Base interactions energy: -328.512 where: short stacking energy: -123.312 Base-Backbone interact. energy: 0.017 local terms energy: -123.884392 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -591.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.915451 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.042 local terms energy: -169.758003 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -570.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655393 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.001 local terms energy: -153.671300 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.831 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -569.882669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269120 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -157.920 Base-Backbone interact. energy: 0.500 local terms energy: -160.126639 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -557.259065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.259065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.700527 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.001 local terms energy: -152.593489 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -50.237 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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -556.966435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247084 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -159.680 Base-Backbone interact. energy: 1.005 local terms energy: -142.993959 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -545.642694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.642694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285741 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.326 local terms energy: -149.747531 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.252 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -534.797265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.938936 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.002 local terms energy: -145.909783 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -46.941 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -541.462972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.462972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612321 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.002 local terms energy: -140.302240 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.773 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -538.865269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.865269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.154618 (E_RNA) where: Base-Base interactions energy: -391.452 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.001 local terms energy: -147.701024 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -456.902889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.902889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.111525 (E_RNA) where: Base-Base interactions energy: -333.933 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.238 local terms energy: -127.329180 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -587.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846856 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.042 local terms energy: -161.211954 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.448 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -581.566172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.566172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839517 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.156 local terms energy: -162.154902 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -48.655 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -562.475846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604397 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.150 local terms energy: -149.805388 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -573.366936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542662 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.000 local terms energy: -151.973934 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -554.835208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402895 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.019 local terms energy: -150.284500 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -543.603637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649573 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.005 local terms energy: -144.095934 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 1.046 (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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -552.156080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.308908 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.000 local terms energy: -150.472252 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.697 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: 216 Temperature: 1.250000 Total energy: -527.736110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.736110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.986804 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.123 local terms energy: -133.419125 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -43.959 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -545.250181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.607403 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -150.231 Base-Backbone interact. energy: -0.019 local terms energy: -145.632448 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -46.122 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -470.787238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.787238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.903905 (E_RNA) where: Base-Base interactions energy: -345.846 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.434 local terms energy: -125.623640 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -580.824770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636151 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.291 local terms energy: -164.301005 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -573.881795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.013643 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.001 local terms energy: -165.426561 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -51.537 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -569.006768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123947 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.001 local terms energy: -156.121660 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.363 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -564.311131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574795 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.003 local terms energy: -155.052262 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.261 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -565.873025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335385 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.280 local terms energy: -157.313772 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -549.439501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.439501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.002692 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.003 local terms energy: -148.693896 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.676 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -531.045002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.045002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.781761 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.011 local terms energy: -143.157612 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -537.818225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.818225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083666 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.027 local terms energy: -130.652744 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -49.816 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -519.213500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.213500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.844396 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.011 local terms energy: -131.188575 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -465.263517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.263517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.936752 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.154 local terms energy: -130.317737 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -588.805066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854148 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.003 local terms energy: -165.143380 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -52.327 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -576.806631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006611 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -157.501 Base-Backbone interact. energy: 0.186 local terms energy: -169.487430 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.976 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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -571.843298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326230 (E_RNA) where: Base-Base interactions energy: -408.510 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -163.814950 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -569.930633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124011 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.001 local terms energy: -166.238858 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -49.500 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -561.855442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262140 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.004 local terms energy: -152.623320 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.710 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: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -549.338825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.338825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115989 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.001 local terms energy: -150.069424 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -540.851951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.479357 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.075 local terms energy: -149.152241 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -519.138486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.138486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.337418 (E_RNA) where: Base-Base interactions energy: -397.240 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.131 local terms energy: -121.965573 where: bonds (distance) C4'-P energy: -8.245 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -46.738 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -532.354852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.354852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976532 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.003 local terms energy: -143.489255 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -459.843265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.843265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.059909 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -124.991 Base-Backbone interact. energy: -0.148 local terms energy: -126.797144 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -583.365011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502111 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.008 local terms energy: -167.589296 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.875 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: 219 Temperature: 0.950000 Total energy: -583.996868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.996868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395729 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.006 local terms energy: -162.091593 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.041 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -580.192456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.716315 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.002 local terms energy: -166.011378 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -573.813077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043835 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.002 local terms energy: -163.497167 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.483 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -558.934238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090147 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.007 local terms energy: -153.425749 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.637 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: 219 Temperature: 1.150000 Total energy: -549.602340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.875065 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.445 local terms energy: -144.032637 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -550.557910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298362 (E_RNA) where: Base-Base interactions energy: -403.386 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.001 local terms energy: -147.912030 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -537.338644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.338644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.897107 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.001 local terms energy: -131.465260 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -515.234073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.234073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.766264 (E_RNA) where: Base-Base interactions energy: -389.248 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.003 local terms energy: -126.516020 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -477.296361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.296361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.549106 (E_RNA) where: Base-Base interactions energy: -350.353 where: short stacking energy: -131.566 Base-Backbone interact. energy: -1.099 local terms energy: -133.097354 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -581.817858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223756 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.001 local terms energy: -165.957055 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -568.759714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.759714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047065 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.343 local terms energy: -159.779728 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -578.458326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896888 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.001 local terms energy: -164.949035 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -570.431712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506441 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.005 local terms energy: -158.595818 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -552.555464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194243 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.003 local terms energy: -151.537064 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -553.986429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.986429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303346 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.241 local terms energy: -145.467308 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.193 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -537.030019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.030019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.831934 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.009 local terms energy: -140.306396 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -544.611857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.611857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515318 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.001 local terms energy: -156.948898 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -536.533286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.051008 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.588 local terms energy: -136.724506 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -481.488179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.488179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.203936 (E_RNA) where: Base-Base interactions energy: -365.237 where: short stacking energy: -130.464 Base-Backbone interact. energy: -2.109 local terms energy: -119.857750 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -585.299862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540763 (E_RNA) where: Base-Base interactions energy: -418.915 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.000 local terms energy: -166.625836 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -577.762219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016229 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.003 local terms energy: -160.174856 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.415 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: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -570.977268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371267 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.002 local terms energy: -151.010325 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -573.605323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759810 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -161.533 Base-Backbone interact. energy: 0.132 local terms energy: -156.502372 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -566.954229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143953 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.125 local terms energy: -157.962985 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.181 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -547.797320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.797320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328815 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.124 local terms energy: -138.616399 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -548.999125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.999125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.182076 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.254 local terms energy: -150.504803 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -48.795 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -541.670767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.958645 (E_RNA) where: Base-Base interactions energy: -400.157 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.002 local terms energy: -141.800611 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -46.522 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -517.819455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.439287 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.001 local terms energy: -131.820445 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -470.722086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.722086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822084 (E_RNA) where: Base-Base interactions energy: -345.111 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.404 local terms energy: -127.307479 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -582.977358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.977358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.503906 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.123 local terms energy: -164.324482 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -584.613692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.791373 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.002 local terms energy: -165.155709 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -51.341 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -576.227087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.499582 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -160.351 Base-Backbone interact. energy: 0.166 local terms energy: -159.124876 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -569.519448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697811 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.122 local terms energy: -153.989163 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.930 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: 222 Temperature: 1.100000 Total energy: -555.485485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.904797 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.000 local terms energy: -154.557719 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.829 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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -548.245464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.245464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800631 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.009 local terms energy: -152.342937 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -549.908622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125934 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.704 local terms energy: -142.955566 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.827 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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -536.464477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839234 (E_RNA) where: Base-Base interactions energy: -392.143 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.002 local terms energy: -144.694130 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -50.364 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -483.108175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843108 (E_RNA) where: Base-Base interactions energy: -361.113 where: short stacking energy: -132.690 Base-Backbone interact. energy: 1.668 local terms energy: -124.398020 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -517.095840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.095840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.074521 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.011 local terms energy: -133.029412 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -592.260319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434366 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.001 local terms energy: -173.046557 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -577.078314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265070 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.016 local terms energy: -163.499755 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -569.260588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.260588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495646 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.001 local terms energy: -160.424878 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -566.264963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.571393 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.164 local terms energy: -154.871328 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -551.957050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.957050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.365324 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.005 local terms energy: -151.423630 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.755 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -564.107991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394874 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.617 local terms energy: -153.149831 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -52.238 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -546.747926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.747926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.375515 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.020 local terms energy: -150.678947 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -540.755289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.755289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143227 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.243 local terms energy: -149.428800 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -48.535 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -468.846340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.846340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.293431 (E_RNA) where: Base-Base interactions energy: -342.912 where: short stacking energy: -127.820 Base-Backbone interact. energy: 1.037 local terms energy: -129.418868 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -512.836252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.836252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.914786 (E_RNA) where: Base-Base interactions energy: -374.802 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.034 local terms energy: -139.078964 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -585.161965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361967 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.001 local terms energy: -159.411606 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -579.844721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098414 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.001 local terms energy: -158.971076 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.638 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: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -575.296907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704699 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.009 local terms energy: -160.546186 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.224 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: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -561.105285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387375 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.003 local terms energy: -155.929222 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.260 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: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -556.882770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.882770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412054 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.003 local terms energy: -154.084754 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.218 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -547.873681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.873681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327853 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.004 local terms energy: -140.679681 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -46.432 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -551.710657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.210256 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.004 local terms energy: -150.684692 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.812 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -538.176677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359967 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.155 local terms energy: -156.609769 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -511.682697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.276866 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.420 local terms energy: -127.967854 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -483.814311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188913 (E_RNA) where: Base-Base interactions energy: -359.942 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.282 local terms energy: -125.964759 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -591.553383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.900424 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.000 local terms energy: -167.054841 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.367 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -584.713096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866432 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.004 local terms energy: -164.504585 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.707 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -574.857707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.857707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.026342 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.002 local terms energy: -150.814189 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.844 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -575.883453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847129 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.002 local terms energy: -164.578847 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.964 (S_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: 225 Temperature: 1.100000 Total energy: -562.240187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.240187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803517 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.005 local terms energy: -151.582721 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.490 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: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -547.794318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174256 (E_RNA) where: Base-Base interactions energy: -406.551 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.580 local terms energy: -141.042432 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -550.917703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.917703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310016 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.314 local terms energy: -139.731315 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -50.706 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -544.768514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.066844 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.059 local terms energy: -151.718347 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.475 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -496.128067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.128067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802763 (E_RNA) where: Base-Base interactions energy: -357.299 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.247 local terms energy: -139.256953 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -478.355883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.355883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.502644 (E_RNA) where: Base-Base interactions energy: -350.342 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.861 local terms energy: -129.298966 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -582.340797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.340797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801367 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.002 local terms energy: -167.013077 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -579.772581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887991 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.245 local terms energy: -153.150403 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.743 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -572.607289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.607289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.036205 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.002 local terms energy: -157.683465 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -570.697284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199405 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.001 local terms energy: -158.148414 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -559.149474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.149474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221215 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.044 local terms energy: -154.528125 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.555 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -557.023792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.023792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711194 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.125 local terms energy: -152.659762 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -551.715553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.715553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119564 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.002 local terms energy: -148.800686 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -543.646776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397406 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.416 local terms energy: -133.472402 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -473.345698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.345698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.942089 (E_RNA) where: Base-Base interactions energy: -361.063 where: short stacking energy: -130.523 Base-Backbone interact. energy: 0.027 local terms energy: -112.906183 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -36.134 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: 226 Temperature: 1.350000 Total energy: -484.693549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.693549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.528949 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.014 local terms energy: -122.368464 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -584.194182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721788 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.003 local terms energy: -167.322500 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -581.216767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609551 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.005 local terms energy: -161.352919 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -574.754304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934736 (E_RNA) where: Base-Base interactions energy: -416.941 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.004 local terms energy: -157.989462 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.212 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -579.871498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.951889 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.125 local terms energy: -159.007581 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.908 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -558.176582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.176582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014767 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.001 local terms energy: -155.801970 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.838 (S_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: 227 Temperature: 1.150000 Total energy: -560.141729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739896 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.001 local terms energy: -153.229114 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -557.557123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.202588 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.001 local terms energy: -148.829461 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -526.744000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.744000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.320842 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.053 local terms energy: -133.952840 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -486.866801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.866801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.701635 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -132.225 Base-Backbone interact. energy: 2.657 local terms energy: -129.537774 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -479.999163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.999163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.438563 (E_RNA) where: Base-Base interactions energy: -354.747 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.086 local terms energy: -125.604969 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -581.416510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758897 (E_RNA) where: Base-Base interactions energy: -416.191 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.280 local terms energy: -165.288266 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -578.263354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.633485 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.006 local terms energy: -159.197282 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -568.830679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027983 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.002 local terms energy: -161.114408 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -47.820 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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -564.931764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092998 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.003 local terms energy: -149.386894 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -49.009 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -564.916113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.916113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609499 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -162.492 Base-Backbone interact. energy: 0.316 local terms energy: -155.789580 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -553.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.235758 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.001 local terms energy: -152.530169 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -540.545604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031926 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.003 local terms energy: -147.512988 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.732 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -536.680183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.680183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265215 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.002 local terms energy: -140.005180 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -494.706469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.532896 (E_RNA) where: Base-Base interactions energy: -376.158 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.027 local terms energy: -119.347521 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -483.159617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.159617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369856 (E_RNA) where: Base-Base interactions energy: -361.320 where: short stacking energy: -134.102 Base-Backbone interact. energy: 4.444 local terms energy: -127.494036 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -582.296657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505986 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.000 local terms energy: -164.758838 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -583.816524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310622 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.354111 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -578.967203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308122 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.241 local terms energy: -165.839007 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -48.128 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -563.295908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484311 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.006 local terms energy: -150.128584 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.162 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -555.091257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.635909 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.284 local terms energy: -156.077172 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -542.275552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.275552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800761 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.001 local terms energy: -148.181988 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -540.854277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.854277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190380 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.640 local terms energy: -145.324066 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -546.079632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.079632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.503481 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.223 local terms energy: -142.543893 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -499.585604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.585604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.310977 (E_RNA) where: Base-Base interactions energy: -366.289 where: short stacking energy: -135.398 Base-Backbone interact. energy: -0.038 local terms energy: -133.984710 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -482.504813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.538976 (E_RNA) where: Base-Base interactions energy: -357.169 where: short stacking energy: -127.647 Base-Backbone interact. energy: 2.472 local terms energy: -128.842449 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -590.113456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.384344 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.000 local terms energy: -161.961683 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -584.263432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553267 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.000 local terms energy: -172.586850 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -52.151 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -565.658125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908036 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.003 local terms energy: -152.474196 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.201 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: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -571.541183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.180916 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.016 local terms energy: -156.484790 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -561.312202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.312202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610396 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.004 local terms energy: -159.609473 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.826 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -550.453055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869848 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.002 local terms energy: -148.452444 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -47.636 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -555.434528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886335 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.004 local terms energy: -152.900319 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -548.245860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.245860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.538437 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.002 local terms energy: -149.508615 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.827 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -493.277549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.277549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959488 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.107 local terms energy: -132.477343 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.427 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -477.578176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.578176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.005174 (E_RNA) where: Base-Base interactions energy: -364.375 where: short stacking energy: -134.905 Base-Backbone interact. energy: 2.371 local terms energy: -116.000702 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -580.834317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201345 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.003 local terms energy: -166.966867 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -581.863968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.863968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073723 (E_RNA) where: Base-Base interactions energy: -410.915 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.003 local terms energy: -171.156053 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -573.048728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441315 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.002 local terms energy: -160.948985 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -562.056348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.577176 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.024 local terms energy: -148.987179 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -563.533723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.533723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971349 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.003 local terms energy: -158.393102 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -553.853233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424075 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.003 local terms energy: -156.079021 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -541.134487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.134487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.459690 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.001 local terms energy: -151.516776 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -547.217984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538372 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.001 local terms energy: -147.684453 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.335 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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -482.463336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.463336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.606248 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -134.433 Base-Backbone interact. energy: -0.548 local terms energy: -114.535303 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -469.787557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.787557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.716640 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.940 local terms energy: -139.099781 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 2.929 (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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -585.152083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.397559 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.243 local terms energy: -160.295883 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -569.705349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092605 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.288 local terms energy: -151.095051 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.239 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -576.279014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.279014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406752 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.000 local terms energy: -168.524372 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.465 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -572.672469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.721213 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.002 local terms energy: -165.027803 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.313 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -577.806392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.998162 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.003 local terms energy: -159.552630 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -557.842390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200356 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.233 local terms energy: -148.680912 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -50.625 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -540.736033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140812 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -152.506 Base-Backbone interact. energy: 0.196 local terms energy: -143.504737 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -537.854738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.854738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485838 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.292 local terms energy: -139.221461 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -487.669825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.669825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.250305 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -125.376 Base-Backbone interact. energy: -0.009 local terms energy: -134.683622 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -483.947612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.947612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097345 (E_RNA) where: Base-Base interactions energy: -363.968 where: short stacking energy: -134.483 Base-Backbone interact. energy: 4.562 local terms energy: -124.691200 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -585.262909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.262909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.296766 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.003 local terms energy: -157.411357 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -49.646 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -583.544218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.544218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475065 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.997 local terms energy: -168.102853 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.931 (S_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: 233 Temperature: 1.000000 Total energy: -569.584406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937721 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.123 local terms energy: -163.177657 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.448 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -572.124258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616075 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -157.661 Base-Backbone interact. energy: 0.164 local terms energy: -166.623291 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -553.308241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704898 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.029 local terms energy: -160.281914 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -559.669794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076748 (E_RNA) where: Base-Base interactions energy: -403.882 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.211 local terms energy: -155.984267 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -545.777692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.777692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619760 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.074 local terms energy: -149.266791 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -50.727 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -529.619911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213170 (E_RNA) where: Base-Base interactions energy: -384.275 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.010 local terms energy: -145.928211 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -472.545246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.545246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.478728 (E_RNA) where: Base-Base interactions energy: -355.718 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.022 local terms energy: -120.738677 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 3.933 (S_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: 233 Temperature: 1.350000 Total energy: -489.893877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.893877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.584218 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -129.024 Base-Backbone interact. energy: 1.798 local terms energy: -132.537082 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -589.355079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680656 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.004 local terms energy: -170.247770 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -50.775 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -581.231287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537323 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.001 local terms energy: -160.114847 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -576.907755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122229 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -157.041707 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.402 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -567.851584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.084660 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.002 local terms energy: -158.804293 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -567.125783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.125783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804191 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.002 local terms energy: -156.374383 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -52.693 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -551.446922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657065 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.007 local terms energy: -159.129817 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -544.623171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223497 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.399 local terms energy: -144.892123 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -532.360912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.360912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.282671 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.011 local terms energy: -154.230630 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -492.824397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.824397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.343091 (E_RNA) where: Base-Base interactions energy: -372.777 where: short stacking energy: -140.819 Base-Backbone interact. energy: 1.322 local terms energy: -121.888478 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -442.182650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.182650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.320950 (E_RNA) where: Base-Base interactions energy: -329.961 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.037 local terms energy: -116.322966 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -588.119477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.119477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481591 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.000 local terms energy: -169.084232 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -578.247534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522124 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.002 local terms energy: -166.982724 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -571.028807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337413 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.000 local terms energy: -153.669420 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.839 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -573.873954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109646 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.000 local terms energy: -162.900229 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -559.138199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.138199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807797 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.021 local terms energy: -151.019173 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -547.353909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.142272 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.001 local terms energy: -137.570773 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -553.095332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.095332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583124 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.005 local terms energy: -147.418275 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -517.756502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.756502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.591541 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -140.753 Base-Backbone interact. energy: 0.713 local terms energy: -139.233581 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -529.048711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.048711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.785986 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.041 local terms energy: -135.760035 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -453.509643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.509643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.348877 (E_RNA) where: Base-Base interactions energy: -336.631 where: short stacking energy: -123.991 Base-Backbone interact. energy: 1.801 local terms energy: -122.518258 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -585.568166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748493 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.010 local terms energy: -161.284791 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -582.532249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934330 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.008 local terms energy: -159.604781 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -569.784602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890311 (E_RNA) where: Base-Base interactions energy: -411.896 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.003 local terms energy: -157.991647 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.142 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -562.572718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173000 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.001 local terms energy: -154.252655 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -548.857074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534346 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.091 local terms energy: -142.854863 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -548.948048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723010 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.631 local terms energy: -152.249046 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -550.646659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105170 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.004 local terms energy: -144.867255 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -497.549181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.549181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.013397 (E_RNA) where: Base-Base interactions energy: -365.907 where: short stacking energy: -137.797 Base-Backbone interact. energy: 0.747 local terms energy: -134.853156 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -542.955678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.955678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184284 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.003 local terms energy: -148.683401 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.376 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -466.817830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.817830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933126 (E_RNA) where: Base-Base interactions energy: -332.000 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.484 local terms energy: -137.449121 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -584.623149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.623149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939255 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.002 local terms energy: -167.300789 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -48.525 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: 237 Temperature: 0.950000 Total energy: -573.967356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286483 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.634 local terms energy: -155.642208 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -577.223534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518286 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.013 local terms energy: -166.501367 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -555.923456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.923456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205483 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.045 local terms energy: -146.081755 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -562.971524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549077 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.006 local terms energy: -150.723611 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -550.637990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991953 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.001 local terms energy: -144.855257 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -46.354 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -544.057121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.057121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.460075 (E_RNA) where: Base-Base interactions energy: -402.821 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.001 local terms energy: -141.637987 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.231 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -546.317291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977606 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.002 local terms energy: -154.247666 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -492.953318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.953318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114880 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.569 local terms energy: -124.742853 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -480.238864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.238864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.788614 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -124.645 Base-Backbone interact. energy: -0.143 local terms energy: -135.451418 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -584.378903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623680 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.000 local terms energy: -165.703025 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -572.755430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984592 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.575 local terms energy: -153.945578 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.490 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -557.284501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.623483 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.004 local terms energy: -145.172081 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.263 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: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -566.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.149132 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.157 local terms energy: -153.303183 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -558.498818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.885170 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.041 local terms energy: -154.440354 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -544.521449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.521449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903872 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.042 local terms energy: -152.905528 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -537.860697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.860697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693708 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.004 local terms energy: -138.058775 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -536.872398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.331634 (E_RNA) where: Base-Base interactions energy: -391.654 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.002 local terms energy: -145.676009 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -506.979371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.979371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.069461 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -146.579 Base-Backbone interact. energy: 1.570 local terms energy: -138.029372 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -455.967559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.967559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.912240 (E_RNA) where: Base-Base interactions energy: -333.449 where: short stacking energy: -128.620 Base-Backbone interact. energy: 0.015 local terms energy: -124.478627 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -586.655511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819159 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.012 local terms energy: -160.829192 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.045 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: 239 Temperature: 0.950000 Total energy: -582.057962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390570 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.402 local terms energy: -168.268960 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -551.401551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244462 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.036 local terms energy: -144.817261 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -563.150764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.431074 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.001 local terms energy: -153.614600 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -555.417721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011700 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.011 local terms energy: -152.062751 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -554.688770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.688770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587583 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.030 local terms energy: -154.520984 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.518 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -538.442709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754040 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -145.816 Base-Backbone interact. energy: -0.003 local terms energy: -142.534245 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -48.826 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: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -538.628503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.628503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.788221 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.046 local terms energy: -152.337281 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.920 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: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -464.765908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.765908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.926669 (E_RNA) where: Base-Base interactions energy: -348.492 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.386 local terms energy: -118.049008 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -448.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.364603 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.319 local terms energy: -126.909671 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 5.490 (S_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: 240 Temperature: 0.900000 Total energy: -580.735246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054765 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.575 local terms energy: -162.083118 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -580.571092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011526 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.008 local terms energy: -160.082209 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -568.409007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873833 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.000 local terms energy: -150.433859 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -553.433912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.433912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818863 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.297 local terms energy: -154.970950 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -571.856652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204153 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.238 local terms energy: -163.761854 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -556.215571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.215571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389818 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.122 local terms energy: -150.516221 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.192 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: 240 Temperature: 1.200000 Total energy: -547.887793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.887793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180098 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.001 local terms energy: -145.626307 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.616 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -529.981871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.981871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506706 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.001 local terms energy: -140.049290 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -520.319208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.319208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.418330 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.177 local terms energy: -136.417179 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -476.033060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.033060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.486693 (E_RNA) where: Base-Base interactions energy: -363.864 where: short stacking energy: -138.925 Base-Backbone interact. energy: 0.512 local terms energy: -114.135000 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -582.039049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144421 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.013 local terms energy: -157.197832 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -573.757910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106135 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.000 local terms energy: -156.187098 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -583.088785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437424 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.015 local terms energy: -165.046414 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -559.308190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.308190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796861 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.029 local terms energy: -151.965659 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -570.689896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878599 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.000 local terms energy: -157.302826 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -52.084 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: 241 Temperature: 1.150000 Total energy: -568.505216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.505216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.752738 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.000 local terms energy: -152.176598 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.946 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -551.347057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834563 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.005 local terms energy: -146.867875 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -544.360205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.736227 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.009 local terms energy: -145.828497 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.034 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -541.192972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.192972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428816 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.004 local terms energy: -136.739348 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -47.827 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -471.767449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.767449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.980385 (E_RNA) where: Base-Base interactions energy: -354.824 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.138 local terms energy: -119.018445 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -581.360358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.360358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795728 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.004 local terms energy: -167.242343 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -579.117362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270067 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.002 local terms energy: -165.643758 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.498 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -568.373806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886612 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.002 local terms energy: -151.529578 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -564.332872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577249 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.003 local terms energy: -161.445669 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -555.529338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.751293 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.001 local terms energy: -148.248186 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -559.323129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.323129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.900916 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.000 local terms energy: -161.989838 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -553.725502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132088 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.002 local terms energy: -153.691794 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -543.544960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130181 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.001 local terms energy: -142.773826 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -531.787726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174902 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.002 local terms energy: -137.143007 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.283 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: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -478.243400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.243400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.294015 (E_RNA) where: Base-Base interactions energy: -346.537 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.246 local terms energy: -132.511100 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -585.779605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779202 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.001 local terms energy: -164.642776 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.500 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -580.714057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.714057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831769 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.001 local terms energy: -161.200457 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -48.630 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -572.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725585 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.244 local terms energy: -163.670802 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -564.784350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004040 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.004 local terms energy: -147.285391 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -51.108 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -553.940471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.419449 (E_RNA) where: Base-Base interactions energy: -390.808 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.241 local terms energy: -163.370344 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -555.391523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563933 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.173 local terms energy: -147.629980 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.606 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -545.615417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781072 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -152.719 Base-Backbone interact. energy: -0.001 local terms energy: -145.343669 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -538.435221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.838249 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.413 local terms energy: -137.639822 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.803 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -518.811839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.500134 (E_RNA) where: Base-Base interactions energy: -373.296 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.610 local terms energy: -145.593881 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -477.036698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.800277 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -130.921 Base-Backbone interact. energy: 3.705 local terms energy: -123.261776 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.764 (S_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: 244 Temperature: 0.900000 Total energy: -588.532025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906392 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.000 local terms energy: -166.700974 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -574.531277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826790 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.001 local terms energy: -160.098805 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -573.007507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.007507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.221981 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.000 local terms energy: -158.109988 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.135 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -558.795500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.795500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.993694 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.004 local terms energy: -154.957381 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -552.786930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.022518 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.041 local terms energy: -153.156390 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -46.918 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -550.026324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.113640 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.159 local terms energy: -150.190091 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -49.461 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -543.557717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.164546 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.002 local terms energy: -144.716236 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -539.678232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.678232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.461801 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.044 local terms energy: -147.516104 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -465.634623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.634623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.858147 (E_RNA) where: Base-Base interactions energy: -336.055 where: short stacking energy: -123.228 Base-Backbone interact. energy: 1.295 local terms energy: -132.097589 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -518.849515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.849515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.210420 (E_RNA) where: Base-Base interactions energy: -376.847 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.003 local terms energy: -142.360370 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.927 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -585.720429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822638 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.576 local terms energy: -156.042171 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -50.950 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -573.489868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.489868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.647430 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.002 local terms energy: -155.929367 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -580.592919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801383 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.289 local terms energy: -160.926617 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -564.036261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.311541 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.291 local terms energy: -146.787902 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -546.995951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452150 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.223 local terms energy: -143.972139 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -547.806335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178193 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.009 local terms energy: -151.639638 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -541.670647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.537392 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -153.124 Base-Backbone interact. energy: 0.727 local terms energy: -146.260217 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -488.564426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.564426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.812903 (E_RNA) where: Base-Base interactions energy: -353.625 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.308 local terms energy: -136.880406 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -529.823600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.823600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.303368 (E_RNA) where: Base-Base interactions energy: -386.118 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.000 local terms energy: -144.185010 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -518.447746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.447746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.282642 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.010 local terms energy: -136.219422 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -583.536105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953360 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.003 local terms energy: -157.963469 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.321 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -584.111926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.111926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316264 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.006 local terms energy: -159.466462 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -574.694906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299806 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.000 local terms energy: -157.517835 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -568.412147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.412147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700065 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.126 local terms energy: -156.383918 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -49.773 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -552.706460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569804 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.000 local terms energy: -148.181524 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -554.765188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286442 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.002 local terms energy: -162.585242 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -534.142802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.058424 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -146.584 Base-Backbone interact. energy: 0.726 local terms energy: -143.709374 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -485.899705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.899705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264849 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.085 local terms energy: -120.449107 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -519.466067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.466067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818966 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.012 local terms energy: -118.727813 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -10.021 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -48.158 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -516.427368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.427368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960026 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.001 local terms energy: -134.717632 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 1.533 (S_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: 247 Temperature: 0.900000 Total energy: -593.924391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468521 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.198 local terms energy: -171.161543 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -580.845148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.845148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004979 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.041 local terms energy: -155.312656 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -573.166331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577585 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.660706 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.986 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -563.624192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018499 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.002 local terms energy: -153.516135 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.788 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -566.155032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420514 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.077 local terms energy: -157.667922 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.499 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -548.700907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.700907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342467 (E_RNA) where: Base-Base interactions energy: -407.496 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.017 local terms energy: -141.830072 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.134 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -554.642608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.642608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901199 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.002 local terms energy: -147.824096 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -525.401141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.401141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101810 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.198 local terms energy: -127.833217 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -477.246280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.246280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.223840 (E_RNA) where: Base-Base interactions energy: -352.690 where: short stacking energy: -132.336 Base-Backbone interact. energy: -0.146 local terms energy: -126.387888 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -526.499781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.801617 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.001 local terms energy: -134.785335 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -594.383089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694154 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.241 local terms energy: -163.552291 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -579.560236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.560236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922394 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.000 local terms energy: -160.850808 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -563.665428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.665428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948396 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.122 local terms energy: -159.353892 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -567.249275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601324 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.001 local terms energy: -157.204172 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -569.545391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.545391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678529 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.001 local terms energy: -160.419889 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -552.382337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.382337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825657 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.638 local terms energy: -162.786788 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.891 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -554.929780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388299 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.002 local terms energy: -154.254092 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -524.661831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365041 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.045 local terms energy: -138.348226 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -538.190810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.190810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.420656 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.002 local terms energy: -144.614593 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -480.880339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.880339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.955228 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -131.973 Base-Backbone interact. energy: 2.639 local terms energy: -119.973063 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -579.133881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476869 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.001 local terms energy: -157.247639 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -585.783980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029642 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.005 local terms energy: -165.128777 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -562.654383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.654383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889807 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.161 local terms energy: -149.163274 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -570.299669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648102 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.000 local terms energy: -157.276774 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -563.638029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.638029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.976217 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.002 local terms energy: -158.009125 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -48.361 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: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -568.342313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621152 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -151.787643 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -544.427745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.427745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.795460 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.001 local terms energy: -148.702777 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -550.486269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.786167 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.002 local terms energy: -153.067652 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.949 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -532.734851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.734851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.812087 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.408 local terms energy: -151.802661 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -484.453133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.453133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.127476 (E_RNA) where: Base-Base interactions energy: -352.244 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.922 local terms energy: -132.961356 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -39.076 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -587.848741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.848741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134696 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.053 local terms energy: -166.972239 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -570.478297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894007 (E_RNA) where: Base-Base interactions energy: -408.759 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.133414 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -570.364430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699956 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.010 local terms energy: -153.611257 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.693 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -563.111221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317706 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.008 local terms energy: -151.074885 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -556.365542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.017147 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.002 local terms energy: -152.718859 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.652 (S_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: 250 Temperature: 1.150000 Total energy: -562.711492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904986 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.004 local terms energy: -152.155386 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.194 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -543.228209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.723253 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.003 local terms energy: -144.169014 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -50.608 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -534.386660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.386660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.819513 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.041 local terms energy: -139.417988 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -533.396467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.396467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951969 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.003 local terms energy: -136.541059 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -471.067228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.168701 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.202 local terms energy: -124.246388 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -585.391483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500059 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.000 local terms energy: -162.968411 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -52.918 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: 251 Temperature: 0.950000 Total energy: -573.670650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333501 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.017 local terms energy: -159.664999 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -582.295984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628647 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.000 local terms energy: -163.141389 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.156 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -559.531758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666640 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.415 local terms energy: -150.118406 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -553.255790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541227 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.003 local terms energy: -150.563383 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -554.846098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265865 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.001 local terms energy: -147.287226 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -560.900508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.900508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337856 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -157.949 Base-Backbone interact. energy: 0.386 local terms energy: -152.547882 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -538.627857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.627857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.149528 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.002 local terms energy: -136.254679 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -532.369696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.038377 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.022 local terms energy: -143.057817 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -473.328169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181490 (E_RNA) where: Base-Base interactions energy: -351.646 where: short stacking energy: -128.371 Base-Backbone interact. energy: 1.472 local terms energy: -125.007309 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -580.085337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234084 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.001 local terms energy: -165.675098 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -579.845292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971972 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.005 local terms energy: -165.942885 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -572.375318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764753 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.003 local terms energy: -151.602477 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -562.387291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.387291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014140 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.002 local terms energy: -150.911780 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -555.235123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.235123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.591708 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.191 local terms energy: -148.365905 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.798 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -551.645761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.645761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557932 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.245 local terms energy: -149.411326 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -546.436002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167684 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.131 local terms energy: -144.088952 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -529.297945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.297945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.884211 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.002 local terms energy: -143.882660 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -532.118485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.118485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.405753 (E_RNA) where: Base-Base interactions energy: -385.360 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.011 local terms energy: -147.034820 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -463.387637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.387637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.439325 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -126.357 Base-Backbone interact. energy: -0.548 local terms energy: -128.426943 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -585.530642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635435 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.001 local terms energy: -167.396584 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -575.308866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384024 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.047 local terms energy: -157.177745 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -572.279300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.399815 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.001 local terms energy: -161.230905 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -564.535135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.535135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946013 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.012 local terms energy: -157.428737 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -562.040712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.040712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.281016 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.239 local terms energy: -150.553421 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -554.231440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.231440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439675 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.002 local terms energy: -147.167228 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -50.540 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -544.351314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.786868 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.004 local terms energy: -150.404378 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -545.329322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.023939 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.126 local terms energy: -150.556186 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -512.949790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.775315 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.003 local terms energy: -144.928309 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -477.121812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.121812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.354339 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -133.301 Base-Backbone interact. energy: 2.309 local terms energy: -134.504523 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -583.681320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.681320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838040 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.048 local terms energy: -161.697495 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.742 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -578.672851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978435 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.046 local terms energy: -161.266106 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -574.318872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.318872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668155 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.157 local terms energy: -158.153518 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.243 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -563.441223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115634 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.000 local terms energy: -151.845200 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.581 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -561.956970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483207 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.015 local terms energy: -153.397059 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -46.546 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -546.776501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.776501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904624 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.292 local terms energy: -149.363514 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.806 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -550.527407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.605383 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.001 local terms energy: -161.108778 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -534.944067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.944067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683411 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.001 local terms energy: -142.199805 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -527.792453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.792453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030332 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -147.644 Base-Backbone interact. energy: 0.322 local terms energy: -136.451254 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -46.151 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -459.357880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.357880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.595356 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -118.087 Base-Backbone interact. energy: 0.391 local terms energy: -125.944023 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -585.919603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028386 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.044 local terms energy: -163.243012 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -574.734556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916884 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.001 local terms energy: -160.435036 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -577.865222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.865222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021064 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.002 local terms energy: -160.917847 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -566.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314564 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.004 local terms energy: -157.312947 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -564.186864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.186864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244120 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.005 local terms energy: -149.942865 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -48.186 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -554.313624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.385614 (E_RNA) where: Base-Base interactions energy: -400.850 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.003 local terms energy: -155.551777 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -545.384622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.384622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014642 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.327 local terms energy: -155.414638 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -526.643691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.643691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.029477 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.008 local terms energy: -136.854655 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -49.239 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -525.236639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.236639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723904 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -161.053 Base-Backbone interact. energy: 0.441 local terms energy: -122.888344 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.568 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -442.477906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.477906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.586642 (E_RNA) where: Base-Base interactions energy: -351.618 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.291 local terms energy: -91.677828 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -8.947 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 1.109 (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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -588.349083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.349083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798611 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.672 local terms energy: -164.353429 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -580.235590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338208 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -164.670300 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.165 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: 256 Temperature: 1.000000 Total energy: -572.056976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342468 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.003 local terms energy: -159.600764 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.232 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -573.628388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.628388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055685 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.000 local terms energy: -161.006512 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -561.641775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.641775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.858213 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.008 local terms energy: -151.734679 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -554.294348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658597 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.001 local terms energy: -153.305474 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -545.535216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.535216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066019 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -156.908 Base-Backbone interact. energy: 1.052 local terms energy: -141.359459 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -523.291468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.291468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.129659 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.584 local terms energy: -139.849739 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -532.073752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.073752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459544 (E_RNA) where: Base-Base interactions energy: -388.575 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.122 local terms energy: -143.762792 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -49.089 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -413.329829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.329829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.879986 (E_RNA) where: Base-Base interactions energy: -313.954 where: short stacking energy: -113.877 Base-Backbone interact. energy: 3.925 local terms energy: -106.850230 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -586.351879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535103 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.001 local terms energy: -161.982558 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -573.064178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.064178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.456227 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.008 local terms energy: -158.170093 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -571.151012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396523 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.073 local terms energy: -150.485350 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -570.017018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246655 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.686813 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -551.180845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043057 (E_RNA) where: Base-Base interactions energy: -404.696 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.281 local terms energy: -147.761278 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -548.784806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.784806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.304551 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.040 local terms energy: -147.405148 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -555.819429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884747 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.000 local terms energy: -144.247622 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.110 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: 257 Temperature: 1.250000 Total energy: -546.523432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370516 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.002 local terms energy: -155.897515 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -517.932891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.324918 (E_RNA) where: Base-Base interactions energy: -377.100 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.015 local terms energy: -141.209995 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -420.621931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.621931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.696002 (E_RNA) where: Base-Base interactions energy: -307.518 where: short stacking energy: -118.334 Base-Backbone interact. energy: 0.661 local terms energy: -121.838541 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 8.074 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -586.197530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.575039 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.002 local terms energy: -165.246046 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -569.740374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068285 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.010 local terms energy: -153.163892 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.676 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: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -573.485070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725362 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.006 local terms energy: -159.638896 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.528 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -567.041657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.041657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.149253 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.001 local terms energy: -149.417105 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.682 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -542.220643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.761842 (E_RNA) where: Base-Base interactions energy: -400.126 where: short stacking energy: -156.643 Base-Backbone interact. energy: 0.349 local terms energy: -143.478816 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -541.356845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.356845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.393858 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.037 local terms energy: -139.007429 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.835 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: 258 Temperature: 1.200000 Total energy: -558.196707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.196707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756033 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.007 local terms energy: -155.987489 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -542.413616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.413616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.310143 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.043 local terms energy: -146.959368 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -527.515790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.515790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.043470 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.007 local terms energy: -130.828292 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -423.561602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.561602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.157565 (E_RNA) where: Base-Base interactions energy: -312.614 where: short stacking energy: -112.921 Base-Backbone interact. energy: -1.043 local terms energy: -119.500830 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 9.596 (S_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: 259 Temperature: 0.900000 Total energy: -578.829734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979758 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -165.533 Base-Backbone interact. energy: 0.197 local terms energy: -157.539762 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.712 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -576.782893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031125 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.001 local terms energy: -161.039713 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -571.763525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.763525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.632670 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.002 local terms energy: -158.967070 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -563.248121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611019 (E_RNA) where: Base-Base interactions energy: -406.863 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.001 local terms energy: -156.747079 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -551.399639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.399639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632344 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.022 local terms energy: -147.774530 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.455 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -554.906001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286716 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.001 local terms energy: -156.253397 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -548.272001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737042 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.009 local terms energy: -146.217227 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -538.035308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296988 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.590 local terms energy: -150.748748 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -532.527274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.527274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.807798 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.009 local terms energy: -134.256492 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -445.483620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.483620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.287991 (E_RNA) where: Base-Base interactions energy: -335.285 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.160 local terms energy: -114.842981 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -584.597317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918258 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -163.081898 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -576.250851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.250851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426711 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.002 local terms energy: -155.207525 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -48.759 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -568.596829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099023 (E_RNA) where: Base-Base interactions energy: -407.388 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.160 local terms energy: -161.551573 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -563.889833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.889833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656827 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.002 local terms energy: -149.182622 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.767 (S_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: 260 Temperature: 1.100000 Total energy: -567.318092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460067 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.001 local terms energy: -163.535185 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.319 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -543.132379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.132379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594309 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.030 local terms energy: -152.492295 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -547.172600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175867 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.007 local terms energy: -146.694566 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -534.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279090 (E_RNA) where: Base-Base interactions energy: -391.148 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.235 local terms energy: -143.895652 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -468.059012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.059012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.993863 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -131.189 Base-Backbone interact. energy: 1.550 local terms energy: -117.180633 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -521.231561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.488869 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.001 local terms energy: -146.663853 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -579.444417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.444417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.571914 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.002 local terms energy: -161.826710 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -575.639760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793426 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.000 local terms energy: -158.998598 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -575.655034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.845574 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.042 local terms energy: -151.542963 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -49.169 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -568.767298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.030165 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.126 local terms energy: -157.716762 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.484 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -559.533545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016821 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.157 local terms energy: -151.652330 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -554.518889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.980324 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.002 local terms energy: -156.512291 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -542.168261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.308519 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.005 local terms energy: -147.023474 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -536.274772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.274772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119413 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.001 local terms energy: -146.888983 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -47.306 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -460.217436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.217436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.613035 (E_RNA) where: Base-Base interactions energy: -338.274 where: short stacking energy: -126.015 Base-Backbone interact. energy: -0.177 local terms energy: -125.162406 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -528.494005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.494005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.192306 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.001 local terms energy: -141.310819 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -587.067374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.067374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172865 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.003 local terms energy: -164.973488 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.230 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: 262 Temperature: 0.950000 Total energy: -576.710092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.710092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987278 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.001 local terms energy: -164.818954 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -580.700319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.700319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023423 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.000 local terms energy: -167.358459 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -553.829015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.261531 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.022 local terms energy: -158.351821 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -561.867482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.867482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995497 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.001 local terms energy: -147.610691 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.386 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -549.958750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314565 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.002 local terms energy: -156.048707 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -539.782401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.618920 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.005 local terms energy: -141.371601 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -530.156920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064989 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -156.010 Base-Backbone interact. energy: 2.109 local terms energy: -138.767685 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -513.803388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.803388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.719907 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -139.613 Base-Backbone interact. energy: -0.001 local terms energy: -139.731168 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -444.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.644122 (E_RNA) where: Base-Base interactions energy: -322.037 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.498 local terms energy: -130.125537 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -585.858194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.208233 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.006 local terms energy: -163.124107 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -582.241748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498502 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.000 local terms energy: -168.787441 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -574.012764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327385 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.003 local terms energy: -156.526483 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -567.163961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.163961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759820 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.001 local terms energy: -157.679586 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.404 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -557.330114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.495931 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.001 local terms energy: -151.536793 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -49.899 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: 263 Temperature: 1.150000 Total energy: -543.393673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.976385 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.012 local terms energy: -146.204676 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -546.981307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.208298 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.005 local terms energy: -149.986350 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -537.422565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.422565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.874691 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.003 local terms energy: -138.516057 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -524.093599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.093599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.576175 (E_RNA) where: Base-Base interactions energy: -381.513 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.037 local terms energy: -143.025950 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -462.238868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.238868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.517019 (E_RNA) where: Base-Base interactions energy: -345.516 where: short stacking energy: -127.604 Base-Backbone interact. energy: 1.702 local terms energy: -120.703582 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -585.239721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.239721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.413362 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.004 local terms energy: -159.063254 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -581.550174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906114 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.001 local terms energy: -164.355386 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.621 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: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -572.993236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208189 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.000 local terms energy: -156.065717 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -51.595 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -569.444884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745293 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.239 local terms energy: -152.244379 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -553.976075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.976075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.327563 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.044 local terms energy: -150.671491 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -550.125832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.125832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453084 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.001 local terms energy: -156.843272 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -542.949594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.949594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.222866 (E_RNA) where: Base-Base interactions energy: -388.945 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.002 local terms energy: -154.276124 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.539 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -542.192356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.192356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.591924 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.004 local terms energy: -137.898727 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -472.631877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.631877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.562500 (E_RNA) where: Base-Base interactions energy: -347.661 where: short stacking energy: -129.727 Base-Backbone interact. energy: 0.771 local terms energy: -126.671989 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.931 (S_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: 264 Temperature: 1.350000 Total energy: -526.087460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.087460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.239104 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.002 local terms energy: -134.070081 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -586.652527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890383 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.001 local terms energy: -163.309232 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -575.698382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873967 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.007 local terms energy: -162.667219 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.003 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -563.996632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.996632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284572 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.123 local terms energy: -152.469849 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -571.371194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986123 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.004 local terms energy: -155.919009 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -554.203236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.203236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767867 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.004 local terms energy: -153.591561 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -547.127756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.127756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.461822 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.005 local terms energy: -137.643993 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -546.456729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.456729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.239669 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.020 local terms energy: -144.613460 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -534.983721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.983721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.603867 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.036 local terms energy: -151.102517 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -452.208497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.208497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820401 (E_RNA) where: Base-Base interactions energy: -343.014 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.178 local terms energy: -115.628124 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -513.783337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.783337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223416 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.086 local terms energy: -131.248819 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -586.308627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486763 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.016 local terms energy: -165.654402 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -581.466335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.041569 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.002 local terms energy: -159.867599 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -569.227531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663287 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.002 local terms energy: -154.095816 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -555.470232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502709 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.001 local terms energy: -153.679175 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -558.814777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.814777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.226251 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.001 local terms energy: -149.628810 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -46.917 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: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -559.200624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.200624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554104 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.001 local terms energy: -151.691615 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.130 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: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -563.622831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.211037 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.004 local terms energy: -150.446422 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -532.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351757 (E_RNA) where: Base-Base interactions energy: -384.795 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.009 local terms energy: -148.547935 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -527.701364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.701364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.244910 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.003 local terms energy: -141.144402 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -416.123420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.123420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.487613 (E_RNA) where: Base-Base interactions energy: -302.331 where: short stacking energy: -116.604 Base-Backbone interact. energy: 0.132 local terms energy: -122.288557 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -581.611722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.738361 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.005 local terms energy: -158.065179 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -575.399532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972820 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -154.594258 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -576.177006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234832 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.212 local terms energy: -149.555007 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -558.783817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883165 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.001 local terms energy: -153.482973 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.510 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -559.914208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.914208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.252150 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.009 local terms energy: -157.517567 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.217 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -558.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772783 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.000 local terms energy: -147.635894 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -52.302 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -544.687816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.971949 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.221 local terms energy: -136.821970 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -545.650792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.922121 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.001 local terms energy: -139.050593 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -52.490 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -521.696841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.696841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.971072 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.001 local terms energy: -135.669669 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -407.166226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.166226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.102235 (E_RNA) where: Base-Base interactions energy: -291.768 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.671 local terms energy: -126.124395 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -588.293934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737476 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.000 local terms energy: -168.880475 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -578.682850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.761956 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.000 local terms energy: -163.156012 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.077 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -560.436792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997665 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.004 local terms energy: -145.758032 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -48.406 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -571.439722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.807142 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.002 local terms energy: -158.780067 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.119 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -570.293768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.293768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503259 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.000 local terms energy: -161.465974 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -554.591988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.591988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402749 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.003 local terms energy: -157.756393 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -543.988110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.142744 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.001 local terms energy: -141.598868 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.530 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -542.443620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.443620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.840328 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.158 local terms energy: -145.751161 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -522.208765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.208765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.583861 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.001 local terms energy: -137.822266 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -45.268 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -458.314328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.320118 (E_RNA) where: Base-Base interactions energy: -338.170 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.075 local terms energy: -123.074766 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -584.818874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918371 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.238 local terms energy: -162.769295 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -47.522 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -580.563218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848358 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.009 local terms energy: -170.264024 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -563.720313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.720313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223251 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.001 local terms energy: -151.134306 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -567.019034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192730 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.001 local terms energy: -156.156873 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -559.867280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.867280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189454 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.001 local terms energy: -150.863948 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.637 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: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -549.891118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270085 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.280 local terms energy: -146.074483 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -544.283977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.433583 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.008 local terms energy: -143.722338 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.945 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -528.960852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.266412 (E_RNA) where: Base-Base interactions energy: -395.819 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.051 local terms energy: -133.395604 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -46.687 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: 269 Temperature: 1.300000 Total energy: -533.744333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.744333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.141060 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.001 local terms energy: -141.609940 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.947 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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -450.641161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.641161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.816793 (E_RNA) where: Base-Base interactions energy: -339.643 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.305 local terms energy: -114.565758 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -589.022426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214797 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.000 local terms energy: -167.327361 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -580.843091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212253 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.082 local terms energy: -170.369237 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -580.929797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.929797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.048795 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -166.875827 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.303 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: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -562.621529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720990 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.333 local terms energy: -144.850599 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -46.464 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -571.496421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708834 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.014 local terms energy: -149.451050 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -52.454 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -554.080578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.080578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756670 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.007 local terms energy: -149.105244 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -525.125805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.125805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.620437 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.014 local terms energy: -133.505592 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -47.847 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: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -541.724157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.724157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.153886 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.290 local terms energy: -145.693398 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -526.300081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.300081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704463 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.493 local terms energy: -139.384227 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -465.668767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.668767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.505051 (E_RNA) where: Base-Base interactions energy: -351.014 where: short stacking energy: -128.372 Base-Backbone interact. energy: -0.057 local terms energy: -120.676373 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -586.599299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801729 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.061 local terms energy: -167.238272 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.229 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -580.307641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537889 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.001 local terms energy: -163.857203 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.217 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -573.791002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.998726 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.289 local terms energy: -169.992809 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -573.952991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676850 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.005 local terms energy: -157.046722 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -49.627 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -554.515306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874863 (E_RNA) where: Base-Base interactions energy: -401.176 where: short stacking energy: -159.501 Base-Backbone interact. energy: -1.022 local terms energy: -152.676520 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.301 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -537.188831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.188831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507881 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -144.776 Base-Backbone interact. energy: -0.245 local terms energy: -148.008290 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -545.788038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.788038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.352192 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.010 local terms energy: -150.975614 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -540.646012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.646012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.981423 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.004 local terms energy: -142.012036 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -47.935 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -534.563210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.563210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.968931 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -144.632 Base-Backbone interact. energy: -0.015 local terms energy: -140.209371 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -466.924623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.924623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.301322 (E_RNA) where: Base-Base interactions energy: -350.207 where: short stacking energy: -135.751 Base-Backbone interact. energy: 0.970 local terms energy: -124.063644 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -585.679685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124230 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -169.209369 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -577.380598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.380598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621544 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.002 local terms energy: -159.796355 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -571.596699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.025787 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.003 local terms energy: -154.455827 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -569.760707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.760707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203681 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.004 local terms energy: -162.612772 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -562.843337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220919 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.001 local terms energy: -150.455066 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -536.258634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.258634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718224 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.004 local terms energy: -149.839343 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -548.570993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975483 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.002 local terms energy: -136.073959 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -528.133750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644355 (E_RNA) where: Base-Base interactions energy: -392.828 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.011 local terms energy: -135.805244 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -530.504534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.504534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.108754 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.002 local terms energy: -151.409858 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.211 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: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -447.218793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.447985 (E_RNA) where: Base-Base interactions energy: -336.534 where: short stacking energy: -123.865 Base-Backbone interact. energy: -0.309 local terms energy: -116.008930 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -594.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750553 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.000 local terms energy: -170.029789 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -579.653228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235424 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.001 local terms energy: -157.715272 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -572.289094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536414 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.301 local terms energy: -153.592446 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -560.074570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.074570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500034 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.001 local terms energy: -154.565213 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -566.257279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268546 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.000 local terms energy: -163.392243 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -547.511519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.184360 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.166 local terms energy: -151.556494 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.491 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: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -519.804510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.804510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.011435 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.008 local terms energy: -130.870980 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -546.696440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139053 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.002 local terms energy: -142.178417 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.098 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -536.743500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.743500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469878 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.001 local terms energy: -141.367737 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -447.582371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.582371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.007253 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -124.167 Base-Backbone interact. energy: -0.547 local terms energy: -121.638103 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -588.691185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184437 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.161 local terms energy: -162.708033 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -577.671151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224608 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.580 local terms energy: -166.090117 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -580.618586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977381 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.002 local terms energy: -162.052021 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -564.765520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.765520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193930 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.001 local terms energy: -159.931072 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -547.750344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.864043 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.047 local terms energy: -148.436273 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -548.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.095556 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.004 local terms energy: -148.600576 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -44.987 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -547.290056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.290056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.858159 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.002 local terms energy: -145.810111 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -523.364393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.364393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.996175 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -147.377 Base-Backbone interact. energy: 0.097 local terms energy: -137.742627 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -524.246173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.246173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784229 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.004 local terms energy: -140.452451 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -439.415433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.415433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866690 (E_RNA) where: Base-Base interactions energy: -313.411 where: short stacking energy: -106.086 Base-Backbone interact. energy: 0.102 local terms energy: -131.557635 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -590.849197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.849197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585131 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.000 local terms energy: -174.831386 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -580.647489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.647489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858007 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.001 local terms energy: -167.301687 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.086 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: 275 Temperature: 1.000000 Total energy: -568.295743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.295743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587925 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.001 local terms energy: -154.568179 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -559.622701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073197 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.001 local terms energy: -157.482309 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -561.106587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.366656 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.001 local terms energy: -145.605162 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.915 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: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -551.976150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.976150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284637 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -148.093347 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -549.651373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.651373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203103 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.002 local terms energy: -146.383963 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -532.566579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.566579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.285678 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.296 local terms energy: -144.043810 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -511.633545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.891266 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.028 local terms energy: -132.342654 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -46.526 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -447.830161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.830161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.169313 (E_RNA) where: Base-Base interactions energy: -336.380 where: short stacking energy: -119.439 Base-Backbone interact. energy: 0.535 local terms energy: -114.324104 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -585.287190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.397914 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.122 local terms energy: -154.391533 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -49.987 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: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -582.158002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.635189 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.124 local terms energy: -162.807369 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -567.509254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831810 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -160.672 Base-Backbone interact. energy: 0.369 local terms energy: -158.471804 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -569.599508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057607 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.001 local terms energy: -152.864577 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.718 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: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -568.021249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858648 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.006 local terms energy: -161.164312 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -550.266272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.708860 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.592 local terms energy: -147.930922 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -46.244 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -547.626475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.626475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.237860 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.273 local terms energy: -143.581210 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -545.552605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156807 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.011 local terms energy: -147.724085 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -513.584514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.977834 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.010 local terms energy: -131.963775 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -454.158409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.158409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.272335 (E_RNA) where: Base-Base interactions energy: -327.407 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.228 local terms energy: -129.756865 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -588.071697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204120 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.173 local terms energy: -164.060240 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -580.444673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785536 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.132 local terms energy: -167.790654 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -575.830545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058638 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.001 local terms energy: -151.263100 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -50.024 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -564.331895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735172 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.001 local terms energy: -151.627460 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.084 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -557.928170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401502 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.003 local terms energy: -163.435737 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -560.983289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.583809 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.000 local terms energy: -155.426290 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.751 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: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -550.608879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.027269 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.579 local terms energy: -145.732202 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -537.946784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.946784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.470993 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.002 local terms energy: -145.962630 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -521.274559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.523762 (E_RNA) where: Base-Base interactions energy: -385.583 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.005 local terms energy: -136.017608 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -456.695206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.716644 (E_RNA) where: Base-Base interactions energy: -336.058 where: short stacking energy: -123.322 Base-Backbone interact. energy: -1.122 local terms energy: -124.011655 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -579.810825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.810825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967985 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.025 local terms energy: -165.242704 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.097 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -584.980717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.980717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283272 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.001 local terms energy: -172.300466 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -572.321260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146121 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.001 local terms energy: -158.711551 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -565.182203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.182203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.576147 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.006 local terms energy: -153.500402 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -51.132 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -562.388660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.041456 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.002 local terms energy: -149.951427 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -550.682162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.682162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262267 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.000 local terms energy: -154.854323 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -543.757424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.757424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.371566 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.012 local terms energy: -143.201718 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -46.890 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -537.928565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.283702 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.001 local terms energy: -133.659218 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -524.814649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.814649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.152885 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.010 local terms energy: -133.409153 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.410 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -455.431966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.431966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.511575 (E_RNA) where: Base-Base interactions energy: -331.908 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.204 local terms energy: -126.399829 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -35.626 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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -580.779192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876365 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.239 local terms energy: -166.680278 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -578.912085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040855 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.003 local terms energy: -165.940555 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -575.610754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117988 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.290 local terms energy: -169.840741 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -574.925564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049116 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.002 local terms energy: -148.265034 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.966 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -568.279468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647699 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.027 local terms energy: -157.662754 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -52.244 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -551.696788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039124 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.009 local terms energy: -146.946391 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -543.221616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.630903 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.010 local terms energy: -146.222272 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -48.141 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -532.612853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.612853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.872522 (E_RNA) where: Base-Base interactions energy: -400.000 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.001 local terms energy: -132.871534 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -45.623 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -517.603760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.603760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.525199 (E_RNA) where: Base-Base interactions energy: -382.242 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.001 local terms energy: -136.281761 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -453.383118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.383118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.525326 (E_RNA) where: Base-Base interactions energy: -335.084 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.006 local terms energy: -123.737873 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -586.340270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392562 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.001 local terms energy: -159.078514 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -578.865727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974003 (E_RNA) where: Base-Base interactions energy: -414.044 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.239 local terms energy: -164.691401 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.220 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -567.630956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.630956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396409 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.001 local terms energy: -160.315995 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -567.357026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702891 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.000 local terms energy: -152.204441 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -565.077139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.322739 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.000 local terms energy: -154.648704 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -553.204827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343031 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.001 local terms energy: -140.878622 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.856 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -550.995483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.995483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.248182 (E_RNA) where: Base-Base interactions energy: -404.006 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.001 local terms energy: -147.241150 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.749 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: 280 Temperature: 1.250000 Total energy: -523.339325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.339325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698355 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.416 local terms energy: -134.594875 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.149 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -525.326312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.326312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.354592 (E_RNA) where: Base-Base interactions energy: -393.911 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.003 local terms energy: -131.440666 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -43.625 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -453.071157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.071157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.266105 (E_RNA) where: Base-Base interactions energy: -342.723 where: short stacking energy: -136.458 Base-Backbone interact. energy: 0.285 local terms energy: -114.828684 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -592.444836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640288 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.001 local terms energy: -161.075397 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -580.843076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177804 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.003 local terms energy: -170.037454 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.368 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: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -579.515087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735045 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.001 local terms energy: -157.918835 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -52.065 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -569.012518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259138 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.002 local terms energy: -155.072352 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -51.230 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -563.737481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.885976 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.003 local terms energy: -151.660679 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -560.184652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.697177 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.001 local terms energy: -144.863376 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -51.072 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -544.526688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.526688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594727 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.217 local terms energy: -142.069965 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -524.354638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.681851 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.134 local terms energy: -130.666679 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -505.770270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.770270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.173749 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.003 local terms energy: -112.158540 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -453.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.626195 (E_RNA) where: Base-Base interactions energy: -341.855 where: short stacking energy: -128.899 Base-Backbone interact. energy: 0.013 local terms energy: -117.784448 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 6.042 (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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -582.553197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695862 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.008 local terms energy: -161.966505 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -51.719 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: 282 Temperature: 0.950000 Total energy: -579.412527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539250 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.002 local terms energy: -159.259462 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -582.661017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.661017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877021 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.001 local terms energy: -160.084328 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.337 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -565.308222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018181 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.001 local terms energy: -160.934337 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -567.593063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.593063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842217 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.008 local terms energy: -156.268862 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.215 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -559.282257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.282257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763374 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.001 local terms energy: -150.099096 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -548.707379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.707379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.125087 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.048 local terms energy: -147.124560 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -525.171614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.171614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.826381 (E_RNA) where: Base-Base interactions energy: -383.515 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.579 local terms energy: -141.731997 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -521.764103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.764103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.635216 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.040 local terms energy: -131.574088 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -439.994527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.994527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.160415 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -124.198 Base-Backbone interact. energy: 0.883 local terms energy: -123.138285 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 6.166 (S_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: 283 Temperature: 0.900000 Total energy: -584.115632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266406 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.002 local terms energy: -158.764947 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -582.528567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.842193 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.045 local terms energy: -170.575555 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -576.796082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113536 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.066 local terms energy: -163.513471 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -570.796365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228298 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.002 local terms energy: -165.921687 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -565.915674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331447 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.280 local terms energy: -150.348571 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -554.982456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659878 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.001 local terms energy: -154.135038 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -549.485145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.485145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962781 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.006 local terms energy: -146.758285 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -538.730818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.987540 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.004 local terms energy: -133.729018 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.564 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -528.013688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.013688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266574 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -146.230 Base-Backbone interact. energy: 0.011 local terms energy: -144.620936 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -47.385 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -446.596867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.287924 (E_RNA) where: Base-Base interactions energy: -330.220 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.210 local terms energy: -118.857949 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -582.385236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795665 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.005 local terms energy: -162.537785 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -583.850729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132945 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.003 local terms energy: -166.048613 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -49.228 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -579.453714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936753 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.212 local terms energy: -162.772739 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -561.943901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.943901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768357 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.000 local terms energy: -149.502017 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.824 (S_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: 284 Temperature: 1.100000 Total energy: -565.756637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228406 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.002 local terms energy: -162.172337 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -546.677014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.152984 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.002 local terms energy: -154.657820 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -539.854265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.260403 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.002 local terms energy: -139.478595 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -544.203340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.203340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350306 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.045 local terms energy: -150.155459 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -460.679719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.679719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.059013 (E_RNA) where: Base-Base interactions energy: -337.079 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.161 local terms energy: -127.819460 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -516.023256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.023256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.621754 (E_RNA) where: Base-Base interactions energy: -386.535 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.149 local terms energy: -129.938121 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -582.782588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851754 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.007 local terms energy: -168.375454 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -585.810320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193598 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.000 local terms energy: -167.567141 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -578.955433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525810 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.002 local terms energy: -162.890274 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -566.566890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801631 (E_RNA) where: Base-Base interactions energy: -410.161 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.003 local terms energy: -156.638116 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -554.000765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562975 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.041 local terms energy: -156.808053 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -553.889921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735240 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.002 local terms energy: -149.400624 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -539.532200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.532200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039423 (E_RNA) where: Base-Base interactions energy: -388.680 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.635 local terms energy: -150.723603 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -544.996330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293695 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -151.684 Base-Backbone interact. energy: 2.365 local terms energy: -142.535970 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -459.247585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.247585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.446201 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.359 local terms energy: -132.085028 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -527.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.937109 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.012 local terms energy: -129.774454 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -587.167422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.167422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578240 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.285 local terms energy: -166.354547 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.122 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -580.061509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315915 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.001 local terms energy: -161.836223 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -49.809 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -574.780510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.780510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406433 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.001 local terms energy: -165.345189 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -563.403443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803497 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.002 local terms energy: -147.718619 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -555.967116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092423 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.000 local terms energy: -146.246855 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -548.029748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377157 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.001 local terms energy: -144.742983 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -549.144606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.412811 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.008 local terms energy: -151.458720 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -48.111 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -544.356201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.474866 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.123 local terms energy: -152.277481 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 1.119 (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: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -530.900962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.900962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714037 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.001 local terms energy: -136.598697 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -452.553771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.553771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.703735 (E_RNA) where: Base-Base interactions energy: -329.622 where: short stacking energy: -117.427 Base-Backbone interact. energy: 0.622 local terms energy: -125.704087 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 2.150 (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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -590.809029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941975 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.004 local terms energy: -163.571315 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -581.495016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.495016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761054 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.005 local terms energy: -164.666409 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -580.223825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442330 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.843523 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.917 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -569.741833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.006091 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.000 local terms energy: -158.241055 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.417 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -549.110271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.110271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564370 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -157.702 Base-Backbone interact. energy: 0.109 local terms energy: -152.596363 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -556.383430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765676 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.028 local terms energy: -158.611716 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -554.555995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.555995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075609 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.123 local terms energy: -154.372098 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.299 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -533.893856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.893856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.303665 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.008 local terms energy: -135.309621 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.944 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -525.845009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.917828 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.008 local terms energy: -144.530477 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -455.865800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.865800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956425 (E_RNA) where: Base-Base interactions energy: -340.268 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.955 local terms energy: -121.732905 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -584.781847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179121 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.002 local terms energy: -165.153260 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -577.085074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.085074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360154 (E_RNA) where: Base-Base interactions energy: -418.821 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.159 local terms energy: -158.379994 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -575.864557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932300 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.001 local terms energy: -156.098522 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.530 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: 288 Temperature: 1.050000 Total energy: -565.248106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.248106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581393 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.006 local terms energy: -146.723409 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.070 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -547.521375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.521375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064915 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.217 local terms energy: -150.981397 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -549.983255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163412 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.002 local terms energy: -149.525141 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -51.183 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -554.169380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.169380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692480 (E_RNA) where: Base-Base interactions energy: -399.476 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.159 local terms energy: -155.057522 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.961 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -541.147096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.147096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492337 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.003 local terms energy: -137.793297 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.856 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -527.797864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.797864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.201782 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.016 local terms energy: -135.458238 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.994 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: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -460.219726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.219726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844939 (E_RNA) where: Base-Base interactions energy: -347.031 where: short stacking energy: -128.484 Base-Backbone interact. energy: -0.059 local terms energy: -114.755286 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -588.258080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657540 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.001 local terms energy: -168.742458 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -47.919 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -590.248081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.248081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667269 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.001 local terms energy: -168.545540 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.973 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: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -573.511926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903499 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.001 local terms energy: -162.317470 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -47.686 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -560.242085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427417 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.000 local terms energy: -153.576748 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -561.003551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487011 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.242 local terms energy: -153.687304 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -551.013336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465606 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.047 local terms energy: -148.660464 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -538.634150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.634150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257116 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.323 local terms energy: -148.874342 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -542.506369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.748330 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.024 local terms energy: -150.411074 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -542.984678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.984678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379568 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.005 local terms energy: -144.966414 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -51.050 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: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -457.713863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.713863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.596701 (E_RNA) where: Base-Base interactions energy: -346.582 where: short stacking energy: -128.825 Base-Backbone interact. energy: 2.919 local terms energy: -115.933509 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -584.835382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.974464 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.000 local terms energy: -163.231462 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -51.600 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -581.415594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857103 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.000 local terms energy: -164.037917 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -565.284221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554745 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.001 local terms energy: -157.517332 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -565.655557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.655557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860626 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.001 local terms energy: -160.622938 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -553.007417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.007417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.514488 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.001 local terms energy: -148.890627 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -539.932010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.932010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840266 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.001 local terms energy: -139.473020 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -559.886217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.377101 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.062 local terms energy: -159.475800 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.273 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -537.978653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317798 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.048 local terms energy: -149.338755 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -489.155472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.155472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.886109 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -135.307 Base-Backbone interact. energy: 0.115 local terms energy: -130.572316 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -540.236458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.236458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.391438 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.001 local terms energy: -150.248745 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -583.379445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.379445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.634799 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.478 local terms energy: -164.697884 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -572.874204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952142 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.002 local terms energy: -158.737835 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.479 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -559.523621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808399 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.281 local terms energy: -149.711402 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -565.775503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976814 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -162.063563 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -554.225108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140987 (E_RNA) where: Base-Base interactions energy: -404.297 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.001 local terms energy: -150.842107 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -551.060899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293760 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.001 local terms energy: -150.081329 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.580 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -546.200780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462200 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.042 local terms energy: -152.223726 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -492.950601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.950601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.009702 (E_RNA) where: Base-Base interactions energy: -375.371 where: short stacking energy: -136.030 Base-Backbone interact. energy: -0.058 local terms energy: -118.581090 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -537.193481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.193481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.882290 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -155.253 Base-Backbone interact. energy: 1.394 local terms energy: -138.571219 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.534 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -530.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.090891 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.001 local terms energy: -137.033703 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.879 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -581.255898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.255898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584138 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.001 local terms energy: -164.565584 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -49.350 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: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -585.592021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780511 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.001 local terms energy: -167.255581 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.342 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -577.338390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743493 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.001 local terms energy: -155.111074 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -556.725121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.725121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367099 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.005 local terms energy: -152.954515 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -570.992364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192644 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.001 local terms energy: -159.615661 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.169 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: 292 Temperature: 1.150000 Total energy: -549.961817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629229 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.092 local terms energy: -146.551645 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -545.062350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.062350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.244438 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.419 local terms energy: -153.434220 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -484.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057150 (E_RNA) where: Base-Base interactions energy: -353.237 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.646 local terms energy: -135.227424 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -542.284272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.284272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.648003 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.122 local terms energy: -142.093064 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -516.673045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.673045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.010844 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.728 local terms energy: -149.221613 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -587.042151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604076 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.161 local terms energy: -169.862072 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -576.308782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.570821 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.001 local terms energy: -156.440718 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -572.276614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730320 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.037 local terms energy: -159.378659 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -560.746724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.976452 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.012 local terms energy: -150.518973 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.118 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -554.583838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036554 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.577 local terms energy: -156.011122 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -50.746 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -551.933164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276981 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.001 local terms energy: -152.724035 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -546.441274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.917963 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.577 local terms energy: -140.702753 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -536.913335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.913335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645481 (E_RNA) where: Base-Base interactions energy: -383.821 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.164 local terms energy: -153.660360 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -474.213674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.213674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.386974 (E_RNA) where: Base-Base interactions energy: -349.885 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.152 local terms energy: -126.350238 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -523.365721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.975188 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.002 local terms energy: -143.327334 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -586.413962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617172 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -161.159217 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -582.850284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.850284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097203 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.001 local terms energy: -151.632172 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.501 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -568.100520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414608 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.782660 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -564.721608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304323 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.414 local terms energy: -149.962827 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -560.252342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.111279 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.080 local terms energy: -149.418246 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -548.984888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444790 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.022 local terms energy: -141.041371 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -543.104675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.104675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.510139 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.007 local terms energy: -153.754232 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -549.600856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.600856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167661 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.009 local terms energy: -155.529692 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -535.069669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.069669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.480031 (E_RNA) where: Base-Base interactions energy: -400.877 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.016 local terms energy: -134.587379 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.133 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -458.113129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.113129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.001888 (E_RNA) where: Base-Base interactions energy: -335.497 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.475 local terms energy: -125.736471 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -585.891070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010722 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.083 local terms energy: -168.287660 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -579.058531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.058531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507273 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -158.777 Base-Backbone interact. energy: -1.146 local terms energy: -163.640255 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -582.836804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.121260 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.000 local terms energy: -163.602523 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.838 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: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -567.365822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620617 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.005 local terms energy: -153.660868 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -566.877247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.877247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754741 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -159.259143 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -548.296745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806110 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.002 local terms energy: -150.667297 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.924 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -552.469944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.469944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774474 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.007 local terms energy: -155.550971 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -540.578723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.578723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803035 (E_RNA) where: Base-Base interactions energy: -396.549 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.002 local terms energy: -144.252297 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.334 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -540.078027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.078027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445957 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.003 local terms energy: -146.658371 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.814 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -478.163615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.163615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025308 (E_RNA) where: Base-Base interactions energy: -347.894 where: short stacking energy: -135.053 Base-Backbone interact. energy: 4.836 local terms energy: -136.967129 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -38.173 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -584.918677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571150 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.004 local terms energy: -170.164706 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -580.999190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294310 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -161.278 Base-Backbone interact. energy: 1.953 local terms energy: -166.311026 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -577.299922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593063 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.001 local terms energy: -159.901925 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.087 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -571.091679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305746 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.001 local terms energy: -159.670877 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.859 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: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.718271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.884032 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.384022 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.366 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: 296 Temperature: 1.150000 Total energy: -551.514227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183374 (E_RNA) where: Base-Base interactions energy: -396.198 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.003 local terms energy: -155.982644 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -538.449068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.449068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523189 (E_RNA) where: Base-Base interactions energy: -389.175 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.469 local terms energy: -149.878490 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -539.020119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.020119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419208 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.041 local terms energy: -135.441122 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -49.417 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -535.158703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843591 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.157 local terms energy: -137.020281 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -477.641602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.641602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.172817 (E_RNA) where: Base-Base interactions energy: -348.532 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.975 local terms energy: -132.756272 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -581.027233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.027233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.149903 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.011 local terms energy: -158.735844 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -579.531220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814415 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.000 local terms energy: -162.549116 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -573.091075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.134355 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -160.483 Base-Backbone interact. energy: 0.039 local terms energy: -164.107508 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -575.256602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960210 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.001 local terms energy: -167.270385 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.877621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209194 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.000 local terms energy: -162.874238 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -556.320527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.320527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704722 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.042 local terms energy: -145.707471 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.924 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -537.665588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.665588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779940 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.008 local terms energy: -154.765214 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 1.114 (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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -543.151433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.151433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.316489 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.049 local terms energy: -146.688462 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -529.995045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668072 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.305 local terms energy: -131.340061 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -50.847 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -460.384537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.384537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.960417 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.134 local terms energy: -124.025620 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -586.697790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022754 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.003 local terms energy: -161.226182 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -577.534279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933748 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.004 local terms energy: -162.127781 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -51.817 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -572.642908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869447 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.197 local terms energy: -159.172718 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.582 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -573.032162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625662 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.003 local terms energy: -162.114414 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -569.620907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855165 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.002 local terms energy: -158.567980 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -52.700 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -558.009116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.009116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260463 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.553 local terms energy: -152.617742 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -47.002 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -543.827600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.827600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.273603 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.159 local terms energy: -144.171478 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.338 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -544.327385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.327385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666728 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.004 local terms energy: -153.996739 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -533.658801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045078 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.238 local terms energy: -142.407577 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -46.003 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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -474.165205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.165205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.531881 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -136.983 Base-Backbone interact. energy: 0.063 local terms energy: -119.204407 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -586.399378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442511 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.000 local terms energy: -167.263562 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -577.974504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038872 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.001 local terms energy: -151.853146 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -575.356839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104241 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.002 local terms energy: -158.568072 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -565.727504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.727504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147487 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.240 local terms energy: -155.173882 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.297 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -561.667775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145591 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.003 local terms energy: -149.518979 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -547.896104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866383 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.001 local terms energy: -149.786277 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -556.341044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.669003 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.092 local terms energy: -160.339057 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -529.143631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835034 (E_RNA) where: Base-Base interactions energy: -396.631 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.002 local terms energy: -133.202179 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -538.950912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.740623 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.252 local terms energy: -147.221721 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.790 (S_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: 299 Temperature: 1.350000 Total energy: -467.792530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.792530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.019557 (E_RNA) where: Base-Base interactions energy: -355.420 where: short stacking energy: -129.521 Base-Backbone interact. energy: -2.243 local terms energy: -116.433173 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -590.701904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811777 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.001 local terms energy: -168.287180 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -50.514 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -589.339465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444073 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.002 local terms energy: -157.723359 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.960 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: 300 Temperature: 1.000000 Total energy: -583.282849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573134 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.000 local terms energy: -160.701556 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -562.994768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.994768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150009 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.089 local terms energy: -147.749835 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -555.375237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860249 (E_RNA) where: Base-Base interactions energy: -402.196 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.634 local terms energy: -153.030353 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -563.060230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.060230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556193 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.041 local terms energy: -162.053649 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -533.583027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.967460 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.001 local terms energy: -143.314684 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.283 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: 300 Temperature: 1.250000 Total energy: -548.487913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627690 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.001 local terms energy: -155.094441 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.198 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -538.022334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.009646 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.001 local terms energy: -142.585125 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -466.207246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.802880 (E_RNA) where: Base-Base interactions energy: -338.325 where: short stacking energy: -126.062 Base-Backbone interact. energy: -0.954 local terms energy: -130.865181 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -583.135525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.554526 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.043 local terms energy: -162.463011 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -590.434507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724919 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.001 local terms energy: -169.616738 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -52.187 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -580.337275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740937 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.000 local terms energy: -165.954372 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -562.587095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.587095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937406 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.787 local terms energy: -153.178280 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -561.522095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041930 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.648 local terms energy: -162.800522 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -549.165031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.165031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806584 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.003 local terms energy: -145.019245 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.645 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -536.883677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.883677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.710126 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.005 local terms energy: -142.095137 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -532.357544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.357544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.021787 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.010 local terms energy: -126.492398 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -529.254496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989225 (E_RNA) where: Base-Base interactions energy: -381.996 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.008 local terms energy: -147.984678 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -478.040005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.040005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.769415 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -127.404 Base-Backbone interact. energy: 2.049 local terms energy: -120.378681 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -582.391028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573810 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.001 local terms energy: -157.408680 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -580.615756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791500 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.007 local terms energy: -164.039960 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -568.873254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.873254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912463 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.045 local terms energy: -157.427521 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -48.021 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -574.204078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707260 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.157 local terms energy: -161.926646 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -552.481822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.928690 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.007 local terms energy: -144.005006 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -555.020407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.020407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827829 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.181 local terms energy: -159.814481 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -548.479643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.479643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934669 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.004 local terms energy: -149.557463 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -541.078298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.078298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.799828 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.000 local terms energy: -150.727628 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -49.286 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -543.023164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430131 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.269 local terms energy: -147.241980 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.736 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -457.656283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.656283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.879750 (E_RNA) where: Base-Base interactions energy: -338.916 where: short stacking energy: -118.418 Base-Backbone interact. energy: 8.173 local terms energy: -129.256764 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -586.434227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832149 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.007 local terms energy: -164.242112 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -589.162916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.769518 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.002 local terms energy: -157.947602 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -564.655672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357665 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.001 local terms energy: -154.536352 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -566.966049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610130 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.183998 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -557.043443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.043443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336604 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.003 local terms energy: -155.777244 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -557.989832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237343 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.000 local terms energy: -150.846139 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -47.846 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -544.848377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311120 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.002 local terms energy: -153.866606 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -534.917792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.353641 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.053 local terms energy: -136.115265 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -539.013375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755267 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.003 local terms energy: -140.555481 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -45.396 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -484.420885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.420885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407874 (E_RNA) where: Base-Base interactions energy: -355.727 where: short stacking energy: -132.719 Base-Backbone interact. energy: 1.073 local terms energy: -131.753570 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -589.786226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941244 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.001 local terms energy: -156.322335 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -585.497305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020106 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -162.830054 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.489 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -585.955883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199015 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.000 local terms energy: -163.819364 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -557.231567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618635 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.002 local terms energy: -139.035841 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -565.347080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.347080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835074 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.001 local terms energy: -154.321076 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -554.021853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.455250 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.003 local terms energy: -158.896084 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -540.936747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.936747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.081629 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.002 local terms energy: -144.747555 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -542.952297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.952297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.591365 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.004 local terms energy: -153.476591 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -533.905780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.905780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.633678 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.026 local terms energy: -146.681331 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -472.262021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.262021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.021861 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -133.206 Base-Backbone interact. energy: -1.277 local terms energy: -127.944468 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -582.056700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537509 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.003 local terms energy: -157.270722 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -575.713800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.713800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953793 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.013 local terms energy: -157.211111 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -571.340564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638925 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.002 local terms energy: -147.398876 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.056 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -566.070159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248790 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.171 local terms energy: -156.838298 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -555.821850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313367 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.005 local terms energy: -149.852166 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -47.925 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -565.396980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615077 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.575 local terms energy: -159.554459 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.777 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: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -539.171756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.171756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503454 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.277 local terms energy: -140.688831 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -546.060854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.060854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343588 (E_RNA) where: Base-Base interactions energy: -395.637 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.004 local terms energy: -151.701958 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -513.011562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.011562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.488425 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.069 local terms energy: -138.741320 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 1.477 (S_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: -468.513623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.513623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.109087 (E_RNA) where: Base-Base interactions energy: -351.855 where: short stacking energy: -126.434 Base-Backbone interact. energy: -1.154 local terms energy: -119.100687 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -585.240326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461063 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.000 local terms energy: -165.960302 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -574.708097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988631 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.009 local terms energy: -153.086110 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -571.326533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540707 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.001 local terms energy: -153.630299 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -47.628 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: 306 Temperature: 1.050000 Total energy: -565.494181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800391 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.008 local terms energy: -144.882298 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -549.638995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061880 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.790 local terms energy: -142.450939 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -563.538772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005577 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.137 local terms energy: -160.698779 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -52.051 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -553.027561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294490 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.001 local terms energy: -146.807029 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -48.729 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -538.462050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.462050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163647 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.173 local terms energy: -142.408602 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -520.652284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.652284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.039278 (E_RNA) where: Base-Base interactions energy: -383.600 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.302 local terms energy: -137.136450 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -46.115 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: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -466.148192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.148192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.585245 (E_RNA) where: Base-Base interactions energy: -336.363 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.341 local terms energy: -135.881672 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -591.547561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871032 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.696 local terms energy: -166.924545 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -581.413070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575955 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.008 local terms energy: -163.232464 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.679 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -571.485062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.485062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017684 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.166 local terms energy: -163.921788 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -566.348595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.632766 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.157 local terms energy: -145.809361 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -47.828 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: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -566.485512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.485512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877408 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -160.324 Base-Backbone interact. energy: 0.524 local terms energy: -151.499427 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.046 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: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -557.876387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127048 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.087 local terms energy: -145.144795 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -536.891695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.891695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587555 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.003 local terms energy: -141.066456 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -526.331705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.331705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.929581 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.173 local terms energy: -135.036302 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -524.463076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.463076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.092289 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -136.381 Base-Backbone interact. energy: -0.003 local terms energy: -147.230972 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -469.972020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.972020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.263677 (E_RNA) where: Base-Base interactions energy: -361.694 where: short stacking energy: -136.188 Base-Backbone interact. energy: 2.988 local terms energy: -116.558221 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -586.783948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961756 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.014 local terms energy: -167.991995 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -581.883761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469025 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.001 local terms energy: -169.573277 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -568.879880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.993048 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.000 local terms energy: -157.009388 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 1.113 (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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -570.944203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399918 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.002 local terms energy: -166.213371 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -568.763505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069526 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.043 local terms energy: -155.085168 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.960 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: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -556.291674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.667988 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.004 local terms energy: -150.221614 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -534.753270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.753270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.382568 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.007 local terms energy: -147.398844 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -532.247551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.558050 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.002 local terms energy: -136.456377 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -536.900318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.900318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310363 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.453 local terms energy: -143.385429 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -47.901 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -475.609220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.609220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.590734 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -131.232 Base-Backbone interact. energy: 0.080 local terms energy: -119.361384 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -584.631012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.088225 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.007 local terms energy: -163.624154 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -589.187316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500390 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.000 local terms energy: -165.908053 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -567.270666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949993 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.002 local terms energy: -157.738822 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -572.345346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361800 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.003 local terms energy: -156.171407 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -556.753440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.753440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101362 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.006 local terms energy: -147.639209 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -544.610489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.610489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004966 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.006 local terms energy: -144.510782 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -547.633671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.633671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.876400 (E_RNA) where: Base-Base interactions energy: -394.377 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.727260 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -544.270367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.270367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.855225 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.015 local terms energy: -146.793794 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -512.377721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.377721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.407985 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.010 local terms energy: -133.815152 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -471.202784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.202784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.978645 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -128.438 Base-Backbone interact. energy: -1.743 local terms energy: -112.540820 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -581.465998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754967 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.000 local terms energy: -170.221809 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -572.009986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213990 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.001 local terms energy: -151.981740 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -578.351620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447351 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.227 local terms energy: -158.051282 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -51.773 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -571.761732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.277521 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.157 local terms energy: -164.630176 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -563.724250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.724250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.330455 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.002 local terms energy: -160.101852 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -548.684829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.684829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.939700 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.003 local terms energy: -146.122407 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.142 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: 310 Temperature: 1.200000 Total energy: -555.264166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.264166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.820843 (E_RNA) where: Base-Base interactions energy: -405.550 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.088 local terms energy: -150.182339 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -537.481690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.481690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.096406 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.007 local terms energy: -130.444942 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -503.307307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.815836 (E_RNA) where: Base-Base interactions energy: -383.266 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.348 local terms energy: -120.202127 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -47.309 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -468.985391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.985391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.588752 (E_RNA) where: Base-Base interactions energy: -338.887 where: short stacking energy: -122.138 Base-Backbone interact. energy: 0.738 local terms energy: -132.439021 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -594.628756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.628756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720529 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.002 local terms energy: -167.012169 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.833 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -582.829336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376672 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.001 local terms energy: -166.751773 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.120 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -572.140211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682429 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.001 local terms energy: -156.581357 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -561.901255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222789 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.000 local terms energy: -155.243176 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -570.012155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355281 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.002 local terms energy: -165.491082 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -562.772706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173208 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.003 local terms energy: -150.928168 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -534.677638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029254 (E_RNA) where: Base-Base interactions energy: -396.639 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.016 local terms energy: -138.374281 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -47.668 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -527.678321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965012 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.003 local terms energy: -131.053555 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -45.449 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -533.161395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.161395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.347524 (E_RNA) where: Base-Base interactions energy: -392.412 where: short stacking energy: -153.458 Base-Backbone interact. energy: 0.315 local terms energy: -141.250756 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -49.979 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -461.453113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.453113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.930056 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.036 local terms energy: -112.094822 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -593.036429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249605 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.001 local terms energy: -169.183822 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -595.214754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.214754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306624 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.159 local terms energy: -165.422727 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.084 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -564.666429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.666429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917884 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.019 local terms energy: -159.827649 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -561.693478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.693478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948671 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.289 local terms energy: -155.764263 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -564.768868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995077 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.001 local terms energy: -157.990527 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.734 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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -559.737043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125497 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -155.336 Base-Backbone interact. energy: 0.893 local terms energy: -149.597117 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -47.151 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -537.355239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.562107 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.004 local terms energy: -137.209959 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.721 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -536.096427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.096427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.731309 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.003 local terms energy: -138.515257 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -535.685381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.685381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.608002 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.011 local terms energy: -153.339294 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.381 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: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -492.683785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.683785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.566723 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.430 local terms energy: -126.747912 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -582.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367094 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.002 local terms energy: -163.341970 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -573.299604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.299604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725287 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.002 local terms energy: -159.309866 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.707 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: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -567.739443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.739443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.060809 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.163 local terms energy: -164.183046 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.122 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -575.107386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.107386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352471 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -157.433 Base-Backbone interact. energy: 1.943 local terms energy: -161.482894 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -541.613470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192831 (E_RNA) where: Base-Base interactions energy: -395.195 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.124 local terms energy: -146.874014 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -546.573109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.573109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963147 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.248 local terms energy: -148.325057 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -47.771 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -553.388118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.388118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095591 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.001 local terms energy: -145.036372 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -541.349997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.606741 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.010 local terms energy: -140.928049 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -531.698271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.698271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206657 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -151.721 Base-Backbone interact. energy: 5.690 local terms energy: -142.483897 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -478.048488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.048488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.103119 (E_RNA) where: Base-Base interactions energy: -353.411 where: short stacking energy: -131.473 Base-Backbone interact. energy: -1.190 local terms energy: -128.163985 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -577.949857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.949857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245466 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.041 local terms energy: -159.590425 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -588.795402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898302 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.580 local terms energy: -161.641492 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.822 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: 314 Temperature: 1.000000 Total energy: -571.006778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460285 (E_RNA) where: Base-Base interactions energy: -415.721 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.001 local terms energy: -157.848129 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -570.474256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088637 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.086 local terms energy: -164.899585 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -52.145 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -556.068357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565542 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.162 local terms energy: -153.035647 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -541.591101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.591101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.456230 (E_RNA) where: Base-Base interactions energy: -395.613 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.284 local terms energy: -146.558952 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -555.249382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026882 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.212 local terms energy: -154.849795 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -538.593353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919014 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.005 local terms energy: -140.610473 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.299 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -474.629054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.629054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.740001 (E_RNA) where: Base-Base interactions energy: -347.904 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.163 local terms energy: -130.672999 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -531.452198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.452198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.027446 (E_RNA) where: Base-Base interactions energy: -388.221 where: short stacking energy: -141.749 Base-Backbone interact. energy: 0.338 local terms energy: -144.144613 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -593.787943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.787943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250193 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.000 local terms energy: -169.031147 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -577.521305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772648 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.577 local terms energy: -165.816044 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -567.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.996472 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.007 local terms energy: -160.285670 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -50.325 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -564.855479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112699 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.156 local terms energy: -156.794815 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.185 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -554.372916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015204 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.002 local terms energy: -145.917949 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -556.533774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.091708 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.000 local terms energy: -160.808588 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.558 (S_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: 315 Temperature: 1.200000 Total energy: -551.402934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013192 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.001 local terms energy: -145.022913 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -527.274088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.274088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.445066 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.001 local terms energy: -132.006915 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -49.983 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -485.737678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.737678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.286900 (E_RNA) where: Base-Base interactions energy: -361.746 where: short stacking energy: -127.411 Base-Backbone interact. energy: 0.883 local terms energy: -128.423244 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 3.549 (S_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: -539.935508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.935508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098602 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.009 local terms energy: -129.230301 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -45.068 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -585.394199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.542802 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.042 local terms energy: -165.488394 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -579.335915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.532515 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -159.377359 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -573.598210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506201 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.001 local terms energy: -159.585928 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -570.946177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991511 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.033 local terms energy: -156.215612 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -570.595339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092746 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.289 local terms energy: -153.519219 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -547.557387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.557387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062473 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.005 local terms energy: -142.264439 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -550.000737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736313 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.015 local terms energy: -147.538908 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -529.263804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.263804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.800097 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.017 local terms energy: -136.787924 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -533.130874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.130874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.871940 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.165 local terms energy: -148.496932 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -473.211602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.211602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.118575 (E_RNA) where: Base-Base interactions energy: -356.145 where: short stacking energy: -132.052 Base-Backbone interact. energy: -1.757 local terms energy: -117.216770 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -578.903754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974696 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.001 local terms energy: -154.901119 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.408 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -575.224419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646135 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.003 local terms energy: -159.160684 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -573.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123543 (E_RNA) where: Base-Base interactions energy: -400.959 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.001 local terms energy: -173.163492 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -51.194 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -568.050685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487626 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.010 local terms energy: -160.230052 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -555.842213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.842213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.444091 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.126 local terms energy: -154.825439 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -552.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506355 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.005 local terms energy: -155.644559 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -542.097723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.097723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800947 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.009 local terms energy: -143.889310 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -545.287529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.317213 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.125 local terms energy: -144.428969 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -502.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.266980 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.039 local terms energy: -133.059428 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -467.336689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.336689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.642389 (E_RNA) where: Base-Base interactions energy: -356.514 where: short stacking energy: -126.712 Base-Backbone interact. energy: -0.036 local terms energy: -115.092046 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -579.915793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.915793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203893 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.001 local terms energy: -161.189807 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -586.698515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.698515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073511 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.630 local terms energy: -161.668371 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -569.695211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.695211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.835302 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.252 local terms energy: -153.937050 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -573.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883048 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.469 local terms energy: -162.142784 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.548 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -557.777845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562721 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.003 local terms energy: -152.322357 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -559.170148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879650 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.012 local terms energy: -157.901965 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -552.849328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.161964 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.001 local terms energy: -149.840442 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -536.776465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.776465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031476 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.011 local terms energy: -151.220254 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -512.371606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.371606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.055889 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.451 local terms energy: -137.563358 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -478.725186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.725186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776206 (E_RNA) where: Base-Base interactions energy: -358.122 where: short stacking energy: -133.721 Base-Backbone interact. energy: 1.085 local terms energy: -122.738923 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -583.305305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563468 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.094576 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -579.534217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608557 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.575 local terms energy: -158.235420 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -49.854 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -570.609643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075310 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.125 local terms energy: -152.944129 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -570.199329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.199329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405220 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.006 local terms energy: -160.874858 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -561.301263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504551 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.002 local terms energy: -149.805075 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.226 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -566.142442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309301 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.001 local terms energy: -157.349090 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -51.096 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: 319 Temperature: 1.200000 Total energy: -551.174573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348424 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.158 local terms energy: -149.386032 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -544.005420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.005420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.424735 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.007 local terms energy: -149.024581 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -512.945926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943957 (E_RNA) where: Base-Base interactions energy: -378.550 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.001 local terms energy: -135.392559 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -468.917457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.917457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.112077 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -127.703 Base-Backbone interact. energy: 6.503 local terms energy: -119.379540 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 7.195 (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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -590.885696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270186 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.002 local terms energy: -169.123782 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -580.212975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522463 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.001 local terms energy: -156.521297 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -572.368888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.545827 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.045 local terms energy: -149.582965 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.607 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -571.288349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694158 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.002 local terms energy: -155.140182 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -560.977883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488936 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.001 local terms energy: -155.193975 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -557.557449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906290 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.001 local terms energy: -148.717888 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -545.880976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.880976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.030783 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.003 local terms energy: -150.074608 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -541.001637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785961 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.614 local terms energy: -138.238577 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -518.497662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.497662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.650959 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.123 local terms energy: -130.174353 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.010 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -462.961101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.676676 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.026 local terms energy: -124.865852 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -584.172779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271908 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -165.496 Base-Backbone interact. energy: 0.447 local terms energy: -164.759239 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.618 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -575.790441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.790441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960538 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.000 local terms energy: -158.198443 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.522 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -565.122440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.122440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588239 (E_RNA) where: Base-Base interactions energy: -415.069 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.004 local terms energy: -150.515429 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -566.497342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.497342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313725 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -163.943 Base-Backbone interact. energy: 0.051 local terms energy: -152.646377 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -561.711855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.711855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.237079 (E_RNA) where: Base-Base interactions energy: -404.955 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.005 local terms energy: -158.277198 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -553.232303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315862 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.001 local terms energy: -148.450031 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.711261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150530 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.001 local terms energy: -155.837321 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -506.528084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.897825 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.004 local terms energy: -116.939133 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -45.789 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -527.320579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.320579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.793733 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.024 local terms energy: -138.324164 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -459.646065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.646065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.529301 (E_RNA) where: Base-Base interactions energy: -333.175 where: short stacking energy: -121.853 Base-Backbone interact. energy: 1.590 local terms energy: -131.628977 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -584.668118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012825 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.000 local terms energy: -161.333765 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.929 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: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -580.833913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.984764 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.191636 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -49.772 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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -575.392395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499186 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.020 local terms energy: -158.581406 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -563.564009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.860937 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.001 local terms energy: -155.671935 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -50.406 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -558.816146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998051 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.001 local terms energy: -156.970085 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -542.954762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.954762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.019921 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.133 local terms energy: -147.878183 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -545.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568327 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.001 local terms energy: -145.242325 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -528.184277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.184277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797982 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.019 local terms energy: -142.631666 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -532.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126429 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.000 local terms energy: -156.326301 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -443.938225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.938225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.713287 (E_RNA) where: Base-Base interactions energy: -337.402 where: short stacking energy: -121.943 Base-Backbone interact. energy: 1.249 local terms energy: -113.618828 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -586.414992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880187 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.001 local terms energy: -169.713198 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -51.262 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: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -578.565648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934006 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.252 local terms energy: -164.191865 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -52.076 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -576.655954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.655954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875907 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.000 local terms energy: -159.407468 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.488 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -563.302807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710069 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.007 local terms energy: -151.836223 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.129 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -563.347827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701287 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.083 local terms energy: -156.514715 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.131 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -541.810302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.810302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.224460 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.007 local terms energy: -143.633685 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -46.959 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -544.026227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.026227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.753759 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.003 local terms energy: -150.003147 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -528.847285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.847285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474039 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.001 local terms energy: -145.010869 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -541.505458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.749204 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.072 local terms energy: -144.685542 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -455.484349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.484349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.805569 (E_RNA) where: Base-Base interactions energy: -343.961 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.093 local terms energy: -116.890145 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -584.500283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954010 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.156 local terms energy: -170.464174 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -52.519 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: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -580.289218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631511 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.007 local terms energy: -158.029527 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -575.386320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027114 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.122 local terms energy: -161.705803 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -574.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.800458 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.127 local terms energy: -164.347208 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -569.562050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.831338 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.002 local terms energy: -157.245057 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -550.759694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152547 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.001 local terms energy: -147.849546 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -554.702335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102535 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.010 local terms energy: -153.119277 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -536.500667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.242014 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.004 local terms energy: -144.380051 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -537.339341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.339341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.154537 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.158 local terms energy: -137.376299 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -481.096260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.096260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.237747 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -133.878 Base-Backbone interact. energy: 2.156 local terms energy: -120.683606 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -579.289303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424375 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.043 local terms energy: -164.308070 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -575.079473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186719 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.124 local terms energy: -159.896763 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -573.289215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604610 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.122 local terms energy: -159.420481 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.813 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -572.275874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605350 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.000 local terms energy: -158.896397 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -546.742428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.742428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.147220 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.009 local terms energy: -142.765865 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -548.399492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.399492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471581 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.000 local terms energy: -150.127739 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -548.899652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192905 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.001 local terms energy: -142.323639 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.907 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -548.992681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.992681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449130 (E_RNA) where: Base-Base interactions energy: -392.852 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.456 local terms energy: -156.141118 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -521.863136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.863136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.540737 (E_RNA) where: Base-Base interactions energy: -383.353 where: short stacking energy: -142.287 Base-Backbone interact. energy: -0.281 local terms energy: -138.906455 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -451.143096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.143096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.072597 (E_RNA) where: Base-Base interactions energy: -323.603 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.523 local terms energy: -132.947215 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 5.930 (S_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: 326 Temperature: 0.900000 Total energy: -585.526755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.526755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866625 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.005 local terms energy: -162.534691 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -580.109792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.109792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306064 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.001 local terms energy: -155.239695 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -578.518818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389463 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.213 local terms energy: -166.760604 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -571.536252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.822128 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.011 local terms energy: -155.147040 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.929 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -557.034980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.064508 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.576 local terms energy: -151.763845 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -557.620166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.794673 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.241 local terms energy: -151.338343 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -545.627337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.534494 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.010 local terms energy: -140.291777 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -533.006799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.006799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.402950 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.493 local terms energy: -135.565305 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -538.175818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.175818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935020 (E_RNA) where: Base-Base interactions energy: -395.488 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.066 local terms energy: -143.380866 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -431.315984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.315984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.663800 (E_RNA) where: Base-Base interactions energy: -331.669 where: short stacking energy: -126.513 Base-Backbone interact. energy: -1.027 local terms energy: -101.968116 where: bonds (distance) C4'-P energy: -2.753 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -595.561887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.561887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057104 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -177.373793 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -581.180908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.180908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451383 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.000 local terms energy: -161.373882 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -52.276 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -571.461162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633552 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.574 local terms energy: -158.699361 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.974 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -570.944693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383285 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.004 local terms energy: -158.255458 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -559.119542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705389 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.001 local terms energy: -147.560790 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -550.739313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335510 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.003 local terms energy: -151.124281 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -47.743 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -536.919957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.919957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.662047 (E_RNA) where: Base-Base interactions energy: -391.413 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.001 local terms energy: -146.248036 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -48.122 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -542.096731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595150 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.003 local terms energy: -149.754849 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -518.828908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.828908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.498712 (E_RNA) where: Base-Base interactions energy: -390.491 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.157 local terms energy: -130.237053 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -459.989334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.989334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.746487 (E_RNA) where: Base-Base interactions energy: -353.722 where: short stacking energy: -126.539 Base-Backbone interact. energy: 0.696 local terms energy: -109.720955 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -590.736074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136225 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.000 local terms energy: -170.371226 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -573.398947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580316 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.041 local terms energy: -161.516627 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.947 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: 328 Temperature: 1.000000 Total energy: -572.387791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850101 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.044 local terms energy: -160.427884 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -568.195322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.195322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552200 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.015 local terms energy: -164.093288 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -49.182 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: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -556.244075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571783 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.001 local terms energy: -158.018851 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -46.114 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: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -557.582147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.582147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781521 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -158.646 Base-Backbone interact. energy: 0.627 local terms energy: -143.544186 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -553.552839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.552839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.091605 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.003 local terms energy: -146.312544 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -536.100603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707017 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.003 local terms energy: -136.948323 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -535.850453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.850453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674580 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.005 local terms energy: -135.705950 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.824 (S_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: 328 Temperature: 1.350000 Total energy: -476.885529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.885529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.753581 (E_RNA) where: Base-Base interactions energy: -357.216 where: short stacking energy: -132.603 Base-Backbone interact. energy: 1.339 local terms energy: -125.048405 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -594.585457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834798 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.576 local terms energy: -168.333155 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -577.727907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.727907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935742 (E_RNA) where: Base-Base interactions energy: -420.728 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.002 local terms energy: -157.206464 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.147 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -568.231597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.231597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874020 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.280 local terms energy: -159.905333 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -558.767975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408849 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.000 local terms energy: -152.035148 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -563.964096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418223 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.002 local terms energy: -157.173566 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -548.822941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.822941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.432819 (E_RNA) where: Base-Base interactions energy: -402.035 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.003 local terms energy: -147.484314 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -550.320219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586578 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.126 local terms energy: -159.508643 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -542.587311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700234 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.002 local terms energy: -131.165682 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -50.560 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -530.622068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.622068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.002319 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.592 local terms energy: -138.083075 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -47.269 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -474.124933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.124933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434322 (E_RNA) where: Base-Base interactions energy: -364.940 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.319 local terms energy: -109.174738 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -35.146 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -583.984461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.984461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.364477 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.454 local terms energy: -159.820669 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -577.292222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.292222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431693 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -149.054246 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -567.288715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549320 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.006 local terms energy: -147.440708 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -558.087878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.087878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.530120 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.002 local terms energy: -146.301470 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -561.850264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.850264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.468875 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.123 local terms energy: -158.876787 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -551.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.000614 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.001 local terms energy: -147.675971 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.121 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -548.692659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088931 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.002 local terms energy: -147.211816 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -543.016140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.586325 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.001 local terms energy: -141.381588 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -538.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323228 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.002 local terms energy: -145.604640 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -474.243886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.243886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.654644 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -133.243 Base-Backbone interact. energy: 2.291 local terms energy: -124.734573 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -589.028849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.028849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226524 (E_RNA) where: Base-Base interactions energy: -425.157 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.002 local terms energy: -164.068236 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.934 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -577.834672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063630 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.002 local terms energy: -158.433915 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.546 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -572.633344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971299 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -162.738 Base-Backbone interact. energy: 2.246 local terms energy: -168.853135 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -561.507078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950381 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -148.683710 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -557.374845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.374845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.020763 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.002 local terms energy: -152.766708 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -556.641649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054820 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.051 local terms energy: -144.771086 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -541.162832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.162832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.351382 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -135.540160 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -46.426 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: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -540.665365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.665365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687408 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.003 local terms energy: -137.380763 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.711 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: 331 Temperature: 1.300000 Total energy: -533.710408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.710408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.520767 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.024 local terms energy: -144.317351 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -475.312664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.312664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627394 (E_RNA) where: Base-Base interactions energy: -341.367 where: short stacking energy: -127.652 Base-Backbone interact. energy: 2.245 local terms energy: -137.505382 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -581.871569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018620 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.001 local terms energy: -159.364416 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.049 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: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -575.076555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393945 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.002 local terms energy: -163.843152 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -566.500363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637392 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.650 local terms energy: -153.879085 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -560.849094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.091636 (E_RNA) where: Base-Base interactions energy: -409.928 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.281 local terms energy: -152.521997 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -556.666681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.666681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039161 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.006 local terms energy: -145.208776 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -547.811620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129512 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.054 local terms energy: -151.723273 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -547.872585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.012508 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.003 local terms energy: -150.117750 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.599 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: 332 Temperature: 1.250000 Total energy: -533.779744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.779744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.361540 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.123 local terms energy: -145.213509 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -539.754916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.754916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.189634 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.169 local terms energy: -141.651984 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -469.680474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.680474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.723786 (E_RNA) where: Base-Base interactions energy: -358.313 where: short stacking energy: -126.028 Base-Backbone interact. energy: 5.247 local terms energy: -119.657776 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 3.043 (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: 333 Temperature: 0.900000 Total energy: -591.432008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649078 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.005 local terms energy: -167.423784 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -577.514910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940817 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.003 local terms energy: -157.842964 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.086 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -579.811489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.811489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971328 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.004 local terms energy: -161.408850 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.143 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -563.686950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796143 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.001 local terms energy: -151.194574 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -571.388717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830405 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.002 local terms energy: -157.414882 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -551.968146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.968146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383551 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.001 local terms energy: -145.892377 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -49.326 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -545.621253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551328 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.045 local terms energy: -145.100755 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -527.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.529192 (E_RNA) where: Base-Base interactions energy: -385.338 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.003 local terms energy: -142.188123 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -535.173001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.173001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.916861 (E_RNA) where: Base-Base interactions energy: -385.670 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.002 local terms energy: -150.244654 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -460.532087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.532087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.355738 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -124.341 Base-Backbone interact. energy: -1.168 local terms energy: -126.340335 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -583.573506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184168 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.000 local terms energy: -163.730436 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -587.237589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.237589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321550 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.002 local terms energy: -172.630608 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.672 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -581.936318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163294 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.022 local terms energy: -162.367828 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -49.469 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: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -561.249887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.986429 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.001 local terms energy: -151.019745 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -567.089637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794485 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.003 local terms energy: -157.095890 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -554.112696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246789 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.001 local terms energy: -153.661583 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.408 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -529.062683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.062683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.885535 (E_RNA) where: Base-Base interactions energy: -393.629 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.001 local terms energy: -136.254955 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -539.732135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061622 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.125 local terms energy: -137.378456 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -531.759774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937877 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.005 local terms energy: -134.315149 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -465.386459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.386459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.717607 (E_RNA) where: Base-Base interactions energy: -349.353 where: short stacking energy: -125.175 Base-Backbone interact. energy: 3.664 local terms energy: -120.028113 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -584.420537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871083 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.000 local terms energy: -164.592723 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -585.698319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012670 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.001 local terms energy: -163.071522 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -581.652890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149618 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.000 local terms energy: -157.309759 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -574.312602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613985 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.622 local terms energy: -156.798453 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -548.892235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321944 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.004 local terms energy: -150.295354 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -564.444245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.444245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786785 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.300 local terms energy: -162.432970 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.199 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: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -535.764183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.764183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141300 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.001 local terms energy: -145.639703 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -539.010804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.010804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305195 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.001 local terms energy: -144.160012 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -44.643 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -537.193901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.193901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.753055 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.002 local terms energy: -146.418098 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -474.455962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.455962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.140889 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -128.008 Base-Backbone interact. energy: -0.390 local terms energy: -125.287389 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -590.247668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.247668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.499498 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.826 local terms energy: -170.331383 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -582.864327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.933835 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.001 local terms energy: -161.337633 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -47.622 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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -568.582112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267162 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.279 local terms energy: -162.160354 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -560.144353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.144353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422742 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.293 local terms energy: -146.114525 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -557.546061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.546061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786655 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.002 local terms energy: -148.519024 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -546.415035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.415035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.778045 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.173 local terms energy: -142.885700 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.300 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -531.201430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.201430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648607 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.002 local terms energy: -144.952297 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.100 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: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -530.923590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.923590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505306 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.489 local terms energy: -135.169518 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -517.008881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.008881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.165936 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.026 local terms energy: -140.648500 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -477.711391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.711391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.056501 (E_RNA) where: Base-Base interactions energy: -355.631 where: short stacking energy: -135.578 Base-Backbone interact. energy: 5.773 local terms energy: -132.198341 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -581.902272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355876 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.001 local terms energy: -164.477460 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.433 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: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -574.542186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683016 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.001 local terms energy: -160.671967 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -52.075 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -576.884531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485686 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.041 local terms energy: -168.118371 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -561.533203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870577 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.004 local terms energy: -148.447069 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -568.662859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.662859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843000 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.021 local terms energy: -158.275147 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -47.339 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -557.321341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.321341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640174 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.002 local terms energy: -154.733329 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -534.011461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.011461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.207456 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.008 local terms energy: -128.045267 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -538.071279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.071279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.426676 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.083 local terms energy: -146.064811 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -528.725631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.725631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093614 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -149.668 Base-Backbone interact. energy: 0.661 local terms energy: -131.930891 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -46.829 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -465.096426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.096426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.041088 (E_RNA) where: Base-Base interactions energy: -355.120 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.946 local terms energy: -111.975209 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -584.752266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114259 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.239 local terms energy: -162.703001 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -573.599008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921463 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.001 local terms energy: -153.714955 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -567.598849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.996025 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.001 local terms energy: -156.839696 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -570.463998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785486 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -166.029 Base-Backbone interact. energy: 0.349 local terms energy: -152.144801 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.863 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -555.055287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.055287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350029 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.001 local terms energy: -151.508667 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.917 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -564.079754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552913 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -157.156 Base-Backbone interact. energy: 0.041 local terms energy: -162.279110 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -534.510705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.510705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.796676 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.004 local terms energy: -135.993417 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -543.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498612 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.001 local terms energy: -142.092405 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -541.687751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.687751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.244549 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.239 local terms energy: -139.788350 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -476.691321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.958965 (E_RNA) where: Base-Base interactions energy: -346.903 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.058 local terms energy: -132.998239 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 3.268 (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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -591.646835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.864439 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.122 local terms energy: -167.009588 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -575.958462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.958462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250931 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.011 local terms energy: -162.813175 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -570.683347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008132 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.239 local terms energy: -153.803768 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -567.959991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519375 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.575 local terms energy: -161.405970 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -564.122327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986157 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.004 local terms energy: -159.777940 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -556.875925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.338231 (E_RNA) where: Base-Base interactions energy: -408.810 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.006 local terms energy: -148.913084 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -545.635620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.635620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.602949 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.221 local terms energy: -147.252324 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -536.599485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.599485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239822 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.008 local terms energy: -139.454967 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -512.463281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.463281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.077452 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.017 local terms energy: -132.473625 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -44.958 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -492.696536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.696536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.066647 (E_RNA) where: Base-Base interactions energy: -366.344 where: short stacking energy: -137.440 Base-Backbone interact. energy: 0.003 local terms energy: -126.726168 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -41.224 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: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -584.622575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797517 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.000 local terms energy: -162.308402 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.745 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -568.682281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015127 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.007 local terms energy: -149.783747 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -558.251169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580551 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.006 local terms energy: -154.699603 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -568.664877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005234 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.732 local terms energy: -156.262942 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -566.042369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253410 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.005 local terms energy: -160.961041 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -549.596512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.844720 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.239 local terms energy: -146.384511 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.359 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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -550.930204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.099340 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.281 local terms energy: -156.655168 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -538.694926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.694926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.913961 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.632 local terms energy: -147.854522 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.537 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -529.263642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.263642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338321 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.001 local terms energy: -133.600473 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -477.501203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.501203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.612504 (E_RNA) where: Base-Base interactions energy: -350.201 where: short stacking energy: -128.623 Base-Backbone interact. energy: 1.760 local terms energy: -131.171302 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -574.092804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257247 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.319 local terms energy: -165.472358 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -48.417 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: 341 Temperature: 0.950000 Total energy: -566.015159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221303 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.002 local terms energy: -154.100905 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -561.059265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.059265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.591016 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.290 local terms energy: -149.900160 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -570.562761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282961 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.368 local terms energy: -156.928145 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -561.386345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.386345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.757967 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.000 local terms energy: -151.211325 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -552.591815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.811674 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.003 local terms energy: -152.192834 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -47.709 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -548.146285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.432576 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.241 local terms energy: -148.204321 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -531.452583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.452583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865507 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.001 local terms energy: -145.953860 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -521.116031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.399559 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.005 local terms energy: -123.932540 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -482.082323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.082323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.999512 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -130.900 Base-Backbone interact. energy: 1.260 local terms energy: -142.494016 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -584.401805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.568756 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.002 local terms energy: -164.326981 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -574.143968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.143968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.602389 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.000 local terms energy: -157.092558 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.633 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -564.842878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983799 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.834 local terms energy: -153.877497 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -562.349545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.349545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.911491 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.007 local terms energy: -149.179950 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -560.639042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.639042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165717 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.157 local terms energy: -154.126260 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -545.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139485 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.003 local terms energy: -147.902563 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -526.277913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.277913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.562607 (E_RNA) where: Base-Base interactions energy: -392.473 where: short stacking energy: -152.036 Base-Backbone interact. energy: 2.717 local terms energy: -136.927946 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -532.922276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.922276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232993 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.000 local terms energy: -147.759546 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -515.305004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.305004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.795952 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.095 local terms energy: -129.209402 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -49.242 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -473.987738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.987738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699904 (E_RNA) where: Base-Base interactions energy: -365.742 where: short stacking energy: -138.531 Base-Backbone interact. energy: 9.500 local terms energy: -122.457305 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -586.138548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437791 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.001 local terms energy: -164.217480 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -571.247313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.599588 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.001 local terms energy: -142.207725 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -567.743230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.743230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037056 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.290 local terms energy: -151.514646 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -568.176463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417792 (E_RNA) where: Base-Base interactions energy: -409.022 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.000 local terms energy: -159.395071 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -559.900825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401018 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.001 local terms energy: -135.976302 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -546.323536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.323536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583937 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.244 local terms energy: -138.565002 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -546.992488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.992488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.311313 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.002 local terms energy: -151.923246 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -534.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.187741 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.002 local terms energy: -144.884181 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -47.326 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -520.505813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.505813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.073022 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.011 local terms energy: -140.562235 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -451.655093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.655093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.778247 (E_RNA) where: Base-Base interactions energy: -329.304 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.125 local terms energy: -126.955231 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -582.472665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.472665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688744 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.000 local terms energy: -158.610768 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -586.769321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.030227 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.001 local terms energy: -169.787313 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -572.095869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472264 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.000 local terms energy: -152.245050 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -560.518549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737052 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -162.323 Base-Backbone interact. energy: 0.495 local terms energy: -151.165230 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -48.895 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: 344 Temperature: 1.100000 Total energy: -560.485706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299325 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.004 local terms energy: -158.259414 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -554.616425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.616425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998208 (E_RNA) where: Base-Base interactions energy: -406.457 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.000 local terms energy: -148.540525 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -539.996130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.996130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313256 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.127 local terms energy: -135.634966 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -534.543926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.321953 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.006 local terms energy: -144.987693 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -527.848032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.848032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.176516 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.002 local terms energy: -136.857452 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.748 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -457.528493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.528493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.407872 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -123.112 Base-Backbone interact. energy: 2.364 local terms energy: -121.045601 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -588.625337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812476 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.122 local terms energy: -161.678553 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.417 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -577.281140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734083 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.002 local terms energy: -164.345049 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -51.897 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -571.231294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.231294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.496096 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.001 local terms energy: -152.943365 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.527 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -571.283316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801812 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.014 local terms energy: -162.836095 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.438353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.438353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629927 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.001 local terms energy: -151.122504 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -538.947910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.947910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.734360 (E_RNA) where: Base-Base interactions energy: -396.410 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.001 local terms energy: -143.323587 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -562.180939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873794 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.321 local terms energy: -150.698943 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -544.912830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.238576 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.001 local terms energy: -143.348298 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -50.861 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -521.691129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.691129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129659 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.009 local terms energy: -133.445600 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -472.244670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.244670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.110948 (E_RNA) where: Base-Base interactions energy: -350.987 where: short stacking energy: -127.973 Base-Backbone interact. energy: 0.048 local terms energy: -122.172462 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -578.067613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401833 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.636 local terms energy: -149.858581 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -582.542838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.721094 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.001 local terms energy: -164.820335 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -577.228193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696771 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.002 local terms energy: -163.656770 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -576.562726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783764 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.006 local terms energy: -165.910809 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.607 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -534.809999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052717 (E_RNA) where: Base-Base interactions energy: -406.532 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.176 local terms energy: -128.344724 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -46.136 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -565.606947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979861 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.000 local terms energy: -154.606317 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -547.442333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.442333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.523149 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.002 local terms energy: -141.171825 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -536.124660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.124660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444672 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.003 local terms energy: -136.603185 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -48.489 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -539.421043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.421043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783717 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.001 local terms energy: -149.689789 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -46.554 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -461.189016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.189016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.878609 (E_RNA) where: Base-Base interactions energy: -356.189 where: short stacking energy: -125.792 Base-Backbone interact. energy: 5.377 local terms energy: -111.067118 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -37.154 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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -583.805371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086508 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.018 local terms energy: -158.192015 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -581.298842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604291 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -161.760966 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -572.083721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611136 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.012 local terms energy: -162.805390 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -548.850099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.850099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100107 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.003 local terms energy: -151.787322 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.358 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -563.176251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777847 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.001 local terms energy: -157.597074 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -547.873032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.873032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178060 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.001 local terms energy: -143.642781 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.748 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -555.202096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329248 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.000 local terms energy: -146.946241 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -530.134146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.134146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175173 (E_RNA) where: Base-Base interactions energy: -390.126 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.002 local terms energy: -141.475195 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -532.948838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407314 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -145.536 Base-Backbone interact. energy: 0.861 local terms energy: -149.933760 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -449.298517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.298517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.679548 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.844 local terms energy: -114.586595 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -593.979063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146438 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.589 local terms energy: -167.414397 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -574.879687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486258 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.004 local terms energy: -160.526857 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -576.925441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.678624 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.041 local terms energy: -160.309672 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -564.093239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402488 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.041 local terms energy: -156.943570 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -553.568073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.568073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282389 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.003 local terms energy: -144.680330 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -545.870874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055761 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.002 local terms energy: -144.341228 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -545.591760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.591760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.884793 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.000 local terms energy: -145.609837 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -46.188 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -538.824784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.824784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376875 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.003 local terms energy: -141.650793 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -466.329625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.329625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806670 (E_RNA) where: Base-Base interactions energy: -345.838 where: short stacking energy: -125.632 Base-Backbone interact. energy: 1.026 local terms energy: -123.994521 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -531.752865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276890 (E_RNA) where: Base-Base interactions energy: -386.746 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.004 local terms energy: -145.526302 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -584.782220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843074 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.006 local terms energy: -172.046446 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.745 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -578.302904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.302904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491120 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.010 local terms energy: -156.070553 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -567.186967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.186967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525596 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.002 local terms energy: -161.667558 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -575.955629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.446978 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -155.412670 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.726 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -553.005445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.005445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133438 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.003 local terms energy: -149.765454 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -49.159 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -556.979738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525961 (E_RNA) where: Base-Base interactions energy: -416.971 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.001 local terms energy: -140.553920 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -545.139019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679302 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.004 local terms energy: -141.979462 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -541.509247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.054969 (E_RNA) where: Base-Base interactions energy: -396.732 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.280 local terms energy: -145.042778 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -451.182742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.182742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.438394 (E_RNA) where: Base-Base interactions energy: -335.742 where: short stacking energy: -124.059 Base-Backbone interact. energy: 0.605 local terms energy: -119.300851 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 3.256 (S_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: 349 Temperature: 1.350000 Total energy: -535.774227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.774227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217179 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.004 local terms energy: -144.111025 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.538 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -582.955880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.955880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549563 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.003 local terms energy: -161.095084 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -568.466901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044404 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.011 local terms energy: -160.014497 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -568.544131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124353 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -162.289 Base-Backbone interact. energy: 0.010 local terms energy: -154.562308 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -558.694207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.694207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610144 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.001 local terms energy: -151.594500 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -561.996273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627655 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.036 local terms energy: -154.881344 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -543.078503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.078503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.428552 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.157 local terms energy: -139.136562 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -552.321889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963738 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.003 local terms energy: -154.102076 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -47.763 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: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -531.598693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.598693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586393 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.156 local terms energy: -132.338498 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -534.418549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.418549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.645918 (E_RNA) where: Base-Base interactions energy: -394.208 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.003 local terms energy: -140.435029 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -46.608 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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -453.264269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.264269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.002426 (E_RNA) where: Base-Base interactions energy: -337.451 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.194 local terms energy: -117.792976 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -588.515774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647848 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -168.083 Base-Backbone interact. energy: 0.092 local terms energy: -158.624491 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -573.236955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341291 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.001 local terms energy: -152.907122 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -48.653 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -572.128549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.128549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366439 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -153.432 Base-Backbone interact. energy: 2.218 local terms energy: -159.851076 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.879 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -564.866869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294925 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.000 local terms energy: -160.775142 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -550.854677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.854677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069066 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.214 local terms energy: -145.881185 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -49.353 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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -543.033207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.033207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541956 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.003 local terms energy: -133.831715 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.028 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -543.427546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.427546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888260 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.001 local terms energy: -153.066674 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -546.608707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.608707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579869 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.015 local terms energy: -146.759249 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -48.927 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -524.870273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.870273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.530499 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.008 local terms energy: -137.211005 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -472.466173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.466173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.152307 (E_RNA) where: Base-Base interactions energy: -350.892 where: short stacking energy: -130.912 Base-Backbone interact. energy: 1.256 local terms energy: -126.516714 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -580.498856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008787 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -164.149901 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -575.559660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.559660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109934 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -161.620095 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -565.690007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823733 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.260 local terms energy: -157.486428 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.267 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: 352 Temperature: 1.050000 Total energy: -566.503497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860785 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.002 local terms energy: -153.446546 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.079 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -550.093628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473920 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.006 local terms energy: -151.956109 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -559.651515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.651515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942680 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.333 local terms energy: -146.265727 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.267 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -533.782725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195232 (E_RNA) where: Base-Base interactions energy: -405.279 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.065 local terms energy: -128.850553 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -535.614793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.614793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.537497 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.002 local terms energy: -141.312880 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -524.998606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.998606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518259 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.004 local terms energy: -141.921743 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -476.126624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.126624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.206036 (E_RNA) where: Base-Base interactions energy: -357.003 where: short stacking energy: -134.016 Base-Backbone interact. energy: 1.904 local terms energy: -122.107361 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -575.514859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.514859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.740846 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.002 local terms energy: -155.502375 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -49.245 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -571.609091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692640 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.013 local terms energy: -158.446776 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.280 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -560.752815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.752815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140864 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.623 local terms energy: -148.573518 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -50.430 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: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -566.861437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045435 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.001 local terms energy: -159.406868 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.400 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -557.634769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.634769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115554 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.001 local terms energy: -145.648676 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -537.313532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.992136 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.046 local terms energy: -143.259785 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -536.253913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.389022 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.002 local terms energy: -148.218601 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -48.006 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: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -540.450853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960344 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.082 local terms energy: -152.183641 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.499 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: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -520.737924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.737924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.296649 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.160 local terms energy: -128.280185 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -467.311985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.311985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.414480 (E_RNA) where: Base-Base interactions energy: -348.972 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.215 local terms energy: -123.227375 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -582.115445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.284804 (E_RNA) where: Base-Base interactions energy: -414.983 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.001 local terms energy: -167.300997 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -572.865810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265232 (E_RNA) where: Base-Base interactions energy: -414.102 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.008 local terms energy: -159.154921 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.797 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: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -573.376954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608219 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.001 local terms energy: -154.331357 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -554.672624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.672624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.233964 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.280 local terms energy: -153.411463 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -558.968242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.326209 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.001 local terms energy: -142.530072 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.892 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -549.398887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.837004 (E_RNA) where: Base-Base interactions energy: -401.569 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.002 local terms energy: -148.266488 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -542.258397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.258397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707269 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.042 local terms energy: -143.624483 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -529.565457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.888433 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.239 local terms energy: -134.478399 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.869 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -525.599720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.599720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.546453 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.178 local terms energy: -131.655791 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -476.148254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.148254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.276012 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -138.377 Base-Backbone interact. energy: 1.114 local terms energy: -132.381784 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -583.204256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599892 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.004 local terms energy: -171.977824 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -576.507911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717085 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -162.365 Base-Backbone interact. energy: 1.224 local terms energy: -163.598527 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -566.247384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451163 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.049 local terms energy: -164.259741 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -570.083513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643159 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.587 local terms energy: -157.702328 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -555.594035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.668034 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.002 local terms energy: -151.010579 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.357 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: 355 Temperature: 1.150000 Total energy: -548.713031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.713031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937532 (E_RNA) where: Base-Base interactions energy: -394.874 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.217 local terms energy: -153.847476 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.167 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -545.680253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.680253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125210 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.242 local terms energy: -145.163267 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.884 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: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -529.128717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.128717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.860701 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.028 local terms energy: -135.400443 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -537.235172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.235172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383592 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.217 local terms energy: -142.103786 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -49.560 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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -468.943647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.943647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.097391 (E_RNA) where: Base-Base interactions energy: -342.473 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.005 local terms energy: -129.619758 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -577.874748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176120 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.002 local terms energy: -162.393659 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -582.931561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303515 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.010 local terms energy: -165.230477 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -577.030297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.030297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267772 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.304477 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -47.048 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -557.366865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751790 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.005 local terms energy: -150.042940 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -560.696692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.962237 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.012 local terms energy: -156.217560 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -562.225781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533040 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -164.113 Base-Backbone interact. energy: 0.878 local terms energy: -151.688957 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -549.185449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.185449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681485 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.034 local terms energy: -146.748527 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -532.505175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.785066 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.002 local terms energy: -144.751559 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -529.202884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.202884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.914919 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.008 local terms energy: -134.431887 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -465.280058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.280058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.802973 (E_RNA) where: Base-Base interactions energy: -352.326 where: short stacking energy: -137.915 Base-Backbone interact. energy: 1.069 local terms energy: -118.546352 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -586.992729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419662 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.004 local terms energy: -164.717301 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -582.542210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.848520 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.001 local terms energy: -164.350114 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -573.704794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045140 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.010 local terms energy: -158.739003 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -562.976379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220046 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.002 local terms energy: -144.751121 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -555.983552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.983552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.090367 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.217 local terms energy: -151.711651 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -48.380 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -562.240082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.240082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400642 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.001 local terms energy: -153.926703 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.664 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -554.153075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.153075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.481255 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.014 local terms energy: -148.085365 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -533.162935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.162935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653303 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.619 local terms energy: -136.410806 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.087 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -529.348310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.348310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.739364 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.002 local terms energy: -141.846921 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -474.242194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.242194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.216167 (E_RNA) where: Base-Base interactions energy: -361.443 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.346 local terms energy: -114.427009 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -583.766018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.896592 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.437 local terms energy: -166.503223 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -583.372386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.372386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671331 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.042 local terms energy: -164.785168 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -572.488964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.488964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969381 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.008 local terms energy: -151.483954 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -569.113165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744980 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.007 local terms energy: -154.146449 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -552.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671566 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -150.186 Base-Backbone interact. energy: 1.026 local terms energy: -154.609895 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -549.264219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.901103 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.001 local terms energy: -152.949527 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.296 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -550.065930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.738845 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.123 local terms energy: -156.702588 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -47.875 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -542.093330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.093330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415078 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.001 local terms energy: -145.597122 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.891 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -543.140321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.788727 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.118 local terms energy: -141.914025 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -469.955239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.955239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.832035 (E_RNA) where: Base-Base interactions energy: -336.495 where: short stacking energy: -129.269 Base-Backbone interact. energy: -0.639 local terms energy: -134.766375 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -589.011761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155074 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.001 local terms energy: -167.514201 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -51.057 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -577.293878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747992 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.071 local terms energy: -159.845973 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.966 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -577.629519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.834747 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.001 local terms energy: -164.372063 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -563.194172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.194172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.402054 (E_RNA) where: Base-Base interactions energy: -407.887 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.002 local terms energy: -155.544403 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -559.423019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.423019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139590 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.002 local terms energy: -157.481996 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -567.435580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.191525 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.452 local terms energy: -161.206577 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -546.814675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111935 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.240 local terms energy: -157.534094 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.903 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -535.258049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.726842 (E_RNA) where: Base-Base interactions energy: -400.580 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.043 local terms energy: -135.103884 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -533.802128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.330241 (E_RNA) where: Base-Base interactions energy: -388.422 where: short stacking energy: -155.279 Base-Backbone interact. energy: 0.412 local terms energy: -146.319645 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -476.417030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.417030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.541862 (E_RNA) where: Base-Base interactions energy: -355.866 where: short stacking energy: -126.829 Base-Backbone interact. energy: -1.149 local terms energy: -120.526435 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -588.798616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392649 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.008 local terms energy: -167.182090 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -589.459567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643325 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.000 local terms energy: -167.264652 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.638 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: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -572.945878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067279 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.983854 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -568.252346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489276 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.002 local terms energy: -151.427631 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.720 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -564.429941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720924 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.007 local terms energy: -159.004746 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.099 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -561.966571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.472542 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.176 local terms energy: -157.561157 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -542.805220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.805220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.000053 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.006 local terms energy: -144.928934 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.057 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -547.257593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.691864 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.008 local terms energy: -152.707104 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.192 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -534.716709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.716709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.996069 (E_RNA) where: Base-Base interactions energy: -391.397 where: short stacking energy: -149.623 Base-Backbone interact. energy: 0.097 local terms energy: -144.011996 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -495.615027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.615027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.283148 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.134 local terms energy: -127.390532 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -585.320216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691858 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.002 local terms energy: -161.575240 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -578.482873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922412 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.004 local terms energy: -159.219998 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -576.548734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808970 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.002 local terms energy: -159.347355 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -48.733 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -568.601283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.601283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856300 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.527 local terms energy: -155.681007 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -561.608145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.608145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995564 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.043 local terms energy: -154.449071 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.023 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -543.337953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682258 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.003 local terms energy: -144.151912 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -558.764409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986149 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.001 local terms energy: -156.406334 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -544.061236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.061236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.422923 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.013 local terms energy: -145.448706 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -529.568610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.568610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.658300 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.004 local terms energy: -148.334122 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -48.392 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: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -463.535406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.535406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.553753 (E_RNA) where: Base-Base interactions energy: -338.255 where: short stacking energy: -119.997 Base-Backbone interact. energy: 0.830 local terms energy: -129.129085 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -582.937155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.937155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.277322 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.156 local terms energy: -162.484756 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -577.917091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148684 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.003 local terms energy: -146.637090 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -570.061939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.686874 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.167 local terms energy: -156.692442 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -48.557 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -575.452894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.936609 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.000 local terms energy: -161.745822 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.139 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -565.250890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536140 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.010 local terms energy: -154.941806 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -546.559465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.559465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801828 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.001 local terms energy: -153.692351 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -538.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131418 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.002 local terms energy: -143.987302 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -541.824040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.824040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.237900 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.621 local terms energy: -144.644492 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -46.273 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -541.178287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.178287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.503718 (E_RNA) where: Base-Base interactions energy: -400.221 where: short stacking energy: -151.168 Base-Backbone interact. energy: 0.971 local terms energy: -142.254471 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -49.851 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -462.832372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.832372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.732747 (E_RNA) where: Base-Base interactions energy: -338.013 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.321 local terms energy: -127.652894 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.630971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788335 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.045 local terms energy: -177.583578 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -52.431 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -581.846287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042284 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.163 local terms energy: -160.765209 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -574.271223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.418565 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.001 local terms energy: -151.585334 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -51.097 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -568.517312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694794 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.007 local terms energy: -151.782946 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -563.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727486 (E_RNA) where: Base-Base interactions energy: -405.527 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.011 local terms energy: -158.190133 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.089 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: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -558.135457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552634 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.001 local terms energy: -155.412149 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -542.011069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.011069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.524845 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.043 local terms energy: -137.406078 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.929952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.929952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638764 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.003 local terms energy: -151.176554 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -542.467612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.906341 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.003 local terms energy: -142.709219 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -481.628272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.628272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581541 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -130.757 Base-Backbone interact. energy: 1.219 local terms energy: -141.965503 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -588.061825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135353 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.279 local terms energy: -166.555866 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -584.901632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.044517 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.001 local terms energy: -164.093673 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -50.494 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -566.170015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413184 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.012 local terms energy: -159.656580 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.723 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -570.787787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128483 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.002 local terms energy: -160.451411 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -50.365 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -560.453366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855002 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.414 local terms energy: -153.105553 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -51.735 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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -549.703660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.362592 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.048 local terms energy: -161.938836 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -547.990506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.990506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580842 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.000 local terms energy: -157.787639 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -545.412118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.933918 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.001 local terms energy: -154.663715 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -546.822167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.822167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.308429 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.005 local terms energy: -146.565501 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.091 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -466.454734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.576293 (E_RNA) where: Base-Base interactions energy: -349.462 where: short stacking energy: -121.752 Base-Backbone interact. energy: 0.009 local terms energy: -119.507775 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -586.135458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449499 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.005 local terms energy: -160.264658 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -581.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911660 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.000 local terms energy: -154.841459 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.006 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -566.670150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831564 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.002 local terms energy: -152.506365 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -569.451700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799629 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -158.777790 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -565.146077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534023 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.000 local terms energy: -159.206870 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.166 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -546.390662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732281 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.003 local terms energy: -144.241826 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -551.073025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.073025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.808137 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.001 local terms energy: -150.579913 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -549.397598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.397598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733340 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.000 local terms energy: -151.663620 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.767 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -544.841328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073652 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.001 local terms energy: -152.253990 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -46.043 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -499.452200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.452200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.067112 (E_RNA) where: Base-Base interactions energy: -366.453 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.169 local terms energy: -135.583733 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -599.291032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.515649 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.244 local terms energy: -177.708891 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -53.062 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: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -586.568687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.869470 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.203 local terms energy: -174.011754 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -572.533708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858682 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.043 local terms energy: -159.681901 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -564.381915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.381915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683552 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.021 local terms energy: -150.283004 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -49.347 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -562.971033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693998 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.079 local terms energy: -164.932970 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -546.636631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058104 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.001 local terms energy: -144.670216 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -540.424902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.970434 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.042 local terms energy: -149.754994 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -535.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.805637 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.004 local terms energy: -133.882053 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -516.810295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.810295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458044 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.487 local terms energy: -127.981046 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -525.400626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.400626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438121 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.002 local terms energy: -137.588662 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -594.275175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.734365 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.000 local terms energy: -163.431497 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -583.083794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606508 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.000 local terms energy: -167.246576 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.260 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: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -577.996837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329327 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.003 local terms energy: -162.159070 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -567.299983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480154 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.167 local terms energy: -155.105298 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.506 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -571.722720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849277 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.001 local terms energy: -165.559475 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -548.543613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702117 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -147.602 Base-Backbone interact. energy: -0.005 local terms energy: -153.141980 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.318 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: 367 Temperature: 1.200000 Total energy: -528.083945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.083945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.337415 (E_RNA) where: Base-Base interactions energy: -388.707 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.315 local terms energy: -139.315460 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -47.646 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -536.993153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.419947 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.015 local terms energy: -150.111694 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -503.612793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.834490 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.331 local terms energy: -125.501233 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -530.928650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.928650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.076689 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.005 local terms energy: -143.136773 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -46.147 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -583.124807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.124807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738174 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.001 local terms energy: -163.472651 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -52.206 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -583.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860267 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.002 local terms energy: -170.137422 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -578.252939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453259 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.002 local terms energy: -162.777734 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -569.058697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615008 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.724 local terms energy: -149.908992 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -559.568893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.289216 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.010 local terms energy: -153.459077 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -550.531448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295240 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.340 local terms energy: -147.873322 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -544.003217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.045466 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.240 local terms energy: -149.218292 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -520.541921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.541921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.396728 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.055 local terms energy: -140.719278 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -520.061942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.061942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784280 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.010 local terms energy: -131.266719 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -45.938 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -500.170708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.131661 (E_RNA) where: Base-Base interactions energy: -367.177 where: short stacking energy: -135.127 Base-Backbone interact. energy: 1.019 local terms energy: -135.973244 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -591.520495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891856 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.042 local terms energy: -164.882022 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -580.374210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702356 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.001 local terms energy: -160.428935 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.641 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -569.098953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656855 (E_RNA) where: Base-Base interactions energy: -406.905 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.054 local terms energy: -162.697896 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -565.399410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848089 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.575 local terms energy: -160.100937 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -561.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302524 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.004 local terms energy: -153.360563 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -541.957215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.703145 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.001 local terms energy: -149.044794 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -548.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430826 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.002 local terms energy: -151.434531 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -526.198942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.198942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633017 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.002 local terms energy: -131.740754 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -47.302 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -519.823559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.823559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893251 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.290 local terms energy: -126.960718 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 1.070 (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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -478.770543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.178353 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -138.824 Base-Backbone interact. energy: 0.829 local terms energy: -119.386954 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -582.873627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.174963 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.368 local terms energy: -166.804981 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -580.704451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996963 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.005 local terms energy: -160.655536 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -570.915359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070889 (E_RNA) where: Base-Base interactions energy: -411.904 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.042 local terms energy: -159.124681 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -569.535187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522653 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.001 local terms energy: -164.444148 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -539.116202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556595 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.005 local terms energy: -147.646374 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -553.663621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.663621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.297652 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.462 local terms energy: -158.893566 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -548.309977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.519530 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.003 local terms energy: -148.351478 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.254 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -541.440106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.072511 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.321 local terms energy: -152.544857 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -517.265011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.833521 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.004 local terms energy: -128.849980 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -461.304144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.304144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.322022 (E_RNA) where: Base-Base interactions energy: -350.308 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.614 local terms energy: -112.400489 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -587.991989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199439 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.015 local terms energy: -168.156617 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -596.655563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791356 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.001 local terms energy: -165.616819 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.856 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -565.899842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365257 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.002 local terms energy: -154.859698 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -562.526117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.526117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.827471 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -150.572001 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -540.315065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.315065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.703740 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.042 local terms energy: -145.892469 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -558.991119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681033 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.003 local terms energy: -151.536300 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -51.399 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -546.645767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.645767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.027888 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.011 local terms energy: -140.525143 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.364 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -532.594685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.931665 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.013 local terms energy: -132.883682 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -523.750445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.626890 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.239 local terms energy: -138.629305 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -477.587982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.587982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.265654 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -134.408 Base-Backbone interact. energy: 2.333 local terms energy: -117.702336 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -590.728820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162729 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.048732 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.945 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: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -571.640109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.869966 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.260 local terms energy: -153.682746 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -51.695 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: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -556.567546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958918 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.325 local terms energy: -150.023733 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.040 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -567.748541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.748541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129034 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.001 local terms energy: -155.271323 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -563.644381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.890543 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.001 local terms energy: -156.985362 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -545.236834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.236834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445586 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.294 local terms energy: -149.159336 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -47.875 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -530.265262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.265262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818457 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.325 local terms energy: -138.254511 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -548.875362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.875362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040306 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.122 local terms energy: -150.114437 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -526.237873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.660774 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.010 local terms energy: -124.752233 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -476.439893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.439893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.205508 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.284 local terms energy: -122.311268 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -583.730928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814411 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.001 local terms energy: -160.990420 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -47.780 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -577.591150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835880 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.001 local terms energy: -165.866301 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -566.852844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994959 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.001 local terms energy: -159.806267 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -48.402 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -563.065464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.256025 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.001 local terms energy: -152.281560 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -555.725677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.725677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160961 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.001 local terms energy: -145.668412 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -538.629276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.820041 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.290 local terms energy: -148.186887 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.581 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -542.530097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.530097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.801744 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.006 local terms energy: -138.756575 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -47.713 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -538.965176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.385275 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.041 local terms energy: -146.613143 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -526.685759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.685759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.332044 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.044 local terms energy: -131.979830 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -478.617884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.617884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.368194 (E_RNA) where: Base-Base interactions energy: -355.934 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.158 local terms energy: -124.276239 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -579.655724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.898312 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -158.369951 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -49.145 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -579.710120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468599 (E_RNA) where: Base-Base interactions energy: -410.905 where: short stacking energy: -161.488 Base-Backbone interact. energy: 0.907 local terms energy: -170.470005 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -573.468732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756307 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.293 local terms energy: -156.723377 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -559.749674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185983 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.016 local terms energy: -156.895057 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -552.494305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491356 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.001 local terms energy: -152.440904 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -557.321499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.321499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622691 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.004 local terms energy: -138.779516 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -49.016 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -542.265446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.265446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.391767 (E_RNA) where: Base-Base interactions energy: -397.203 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.002 local terms energy: -145.186877 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.053 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: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -529.034859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.034859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.350691 (E_RNA) where: Base-Base interactions energy: -383.832 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.000 local terms energy: -145.518031 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -532.436599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.436599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244944 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.578 local terms energy: -135.135786 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -455.409431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.409431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.739145 (E_RNA) where: Base-Base interactions energy: -351.833 where: short stacking energy: -129.089 Base-Backbone interact. energy: 1.679 local terms energy: -108.585396 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -582.140965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392665 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -159.250773 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -564.864788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991029 (E_RNA) where: Base-Base interactions energy: -407.269 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.720836 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 1.126 (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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -578.136939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294240 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.000 local terms energy: -161.930225 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.848 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -563.729375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889358 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.002 local terms energy: -152.241942 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -48.870 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -563.884122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356489 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.134 local terms energy: -154.603477 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -546.359235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.359235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.914699 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.001 local terms energy: -141.451793 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -545.098237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.478812 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.026 local terms energy: -148.753501 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -535.821562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544669 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.016 local terms energy: -135.406946 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -523.443147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.443147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.761073 (E_RNA) where: Base-Base interactions energy: -385.111 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.760 local terms energy: -138.435989 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -471.998172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.998172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.900009 (E_RNA) where: Base-Base interactions energy: -358.711 where: short stacking energy: -118.807 Base-Backbone interact. energy: 0.492 local terms energy: -117.681747 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -579.985697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062699 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.239 local terms energy: -161.486743 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.586 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: 376 Temperature: 0.950000 Total energy: -580.952974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.062076 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.001 local terms energy: -158.419352 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -580.384441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.543578 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.163 local terms energy: -161.667835 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -561.595365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808252 (E_RNA) where: Base-Base interactions energy: -412.175 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.009 local terms energy: -149.624307 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.869 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -548.034653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.034653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.665085 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -143.460360 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -549.768503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.456760 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.001 local terms energy: -139.505205 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -541.420339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.736734 (E_RNA) where: Base-Base interactions energy: -401.199 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.299 local terms energy: -140.238311 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -47.599 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -530.034292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.034292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442992 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.002 local terms energy: -137.322237 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -46.684 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -515.086511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.086511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.337519 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.002 local terms energy: -137.776442 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -453.619521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.619521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.983553 (E_RNA) where: Base-Base interactions energy: -348.216 where: short stacking energy: -126.254 Base-Backbone interact. energy: 0.984 local terms energy: -109.751212 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -579.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171445 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.001 local terms energy: -156.840834 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -580.747934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142952 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.649 local terms energy: -162.957063 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.984 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: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -566.659551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075378 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.001 local terms energy: -166.976976 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -567.115862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.115862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487195 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.002 local terms energy: -153.967438 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -564.301642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928991 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.161 local terms energy: -153.713442 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -551.895902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.895902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241020 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.290 local terms energy: -153.134427 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.777 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -532.268245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.268245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.524087 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -150.267 Base-Backbone interact. energy: 0.189 local terms energy: -134.830368 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -526.318560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.550021 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.305 local terms energy: -139.074212 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -45.382 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -535.929159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.929159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282744 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.028 local terms energy: -151.690464 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -50.122 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -444.097641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.097641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.321810 (E_RNA) where: Base-Base interactions energy: -331.351 where: short stacking energy: -120.766 Base-Backbone interact. energy: 2.102 local terms energy: -119.072450 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 4.224 (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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -579.906966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012139 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.002 local terms energy: -158.591360 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.705 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -575.878060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272069 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.000 local terms energy: -156.273758 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -570.442236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.442236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187626 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -153.343463 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -568.528957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706571 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.575 local terms energy: -157.551279 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -562.157768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571118 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.001 local terms energy: -155.903652 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -547.477310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583253 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.124 local terms energy: -144.501968 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.759 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -540.272174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.272174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.772333 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.280 local terms energy: -147.680526 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -535.560439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573870 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.212 local terms energy: -142.354132 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -527.611683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.185344 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.256 local terms energy: -146.078120 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.099 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -462.639486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.639486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.097173 (E_RNA) where: Base-Base interactions energy: -342.149 where: short stacking energy: -125.540 Base-Backbone interact. energy: -0.067 local terms energy: -123.881576 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -582.736414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.736414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105532 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.313 local terms energy: -165.366195 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -51.467 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -561.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546984 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.239 local terms energy: -145.398402 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -565.823182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.823182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270595 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.412 local terms energy: -156.544827 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.086 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: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -571.125990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302079 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.000 local terms energy: -159.005840 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.949 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: 379 Temperature: 1.100000 Total energy: -559.085446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233106 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.166 local terms energy: -156.197848 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.090 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -552.196309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.441768 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.004 local terms energy: -146.786824 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -541.325528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.325528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.948822 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.004 local terms energy: -142.858384 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -534.107783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291927 (E_RNA) where: Base-Base interactions energy: -393.902 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.001 local terms energy: -140.388366 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -533.500602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.500602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.719446 (E_RNA) where: Base-Base interactions energy: -395.364 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.002 local terms energy: -138.609953 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -461.705929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.705929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.111983 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -133.900 Base-Backbone interact. energy: 0.575 local terms energy: -100.182212 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -568.276385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.276385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162217 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.240 local terms energy: -156.080358 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -586.077185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206846 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.280 local terms energy: -159.201790 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -51.027 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -577.461842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.461842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539371 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.001 local terms energy: -164.307430 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -51.355 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -565.083732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366125 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.001 local terms energy: -148.084484 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -47.531 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: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -558.559943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.559943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.830464 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.009 local terms energy: -161.036609 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -547.928318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208839 (E_RNA) where: Base-Base interactions energy: -400.285 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.189 local terms energy: -147.734967 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -536.634977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.145778 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.046 local terms energy: -145.496363 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -537.804067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.804067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614820 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.100 local terms energy: -151.923428 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -539.854565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833931 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.001 local terms energy: -152.634275 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -469.341116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.341116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.896605 (E_RNA) where: Base-Base interactions energy: -347.715 where: short stacking energy: -123.684 Base-Backbone interact. energy: 1.668 local terms energy: -124.849322 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -582.759260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.759260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.917390 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.000 local terms energy: -155.166663 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -575.163937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.163937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261078 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.587 local terms energy: -159.284102 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.689 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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -566.101258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684339 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.016 local terms energy: -154.316702 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -551.839670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.406246 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.141 local terms energy: -147.653354 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -561.261926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725266 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.005 local terms energy: -144.769612 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -548.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365825 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.578 local terms energy: -145.195285 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -530.274328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.857159 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.004 local terms energy: -142.240528 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -541.260713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.377238 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.000 local terms energy: -143.399190 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -524.912687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.912687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.911084 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.004 local terms energy: -142.308488 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -460.193851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.193851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469258 (E_RNA) where: Base-Base interactions energy: -334.610 where: short stacking energy: -123.322 Base-Backbone interact. energy: -1.094 local terms energy: -132.764849 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -580.000457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399552 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.042 local terms energy: -169.530526 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.660 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -576.298849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.298849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440541 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.004 local terms energy: -154.092968 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.951 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: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -563.970243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356706 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -162.027 Base-Backbone interact. energy: 0.547 local terms energy: -155.843209 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -571.335239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049745 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.005 local terms energy: -159.434829 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -567.642969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889480 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.000 local terms energy: -156.481229 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -48.770 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -558.715748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.715748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156636 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.005 local terms energy: -152.922444 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -554.137978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.137978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334956 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.576 local terms energy: -142.846606 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -46.328 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -537.461047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.040363 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.003 local terms energy: -145.551247 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -525.232763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.232763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.611723 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.002 local terms energy: -139.515869 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -450.845622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.845622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.462978 (E_RNA) where: Base-Base interactions energy: -339.954 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.136 local terms energy: -112.372940 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -587.140896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354945 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -165.382649 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.700 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -584.356254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709506 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.291 local terms energy: -164.557041 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -568.739552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033441 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.023 local terms energy: -156.622848 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -566.383023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.383023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.635981 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.010 local terms energy: -165.493088 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.138 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -561.443976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.863901 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.157 local terms energy: -153.384334 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.184 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -570.711100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012948 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.004 local terms energy: -158.728235 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.685 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -537.538543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.538543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065371 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.004 local terms energy: -148.251240 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -531.838105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.697501 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.046 local terms energy: -145.853629 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -516.149895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.149895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.730211 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.439 local terms energy: -134.161726 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -454.138954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.138954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.916692 (E_RNA) where: Base-Base interactions energy: -327.945 where: short stacking energy: -127.907 Base-Backbone interact. energy: 0.339 local terms energy: -133.310327 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -585.143624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021525 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.002 local terms energy: -168.897720 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -574.082356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641813 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.001 local terms energy: -159.538781 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -578.879183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260498 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.001 local terms energy: -167.169620 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -583.075969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301920 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.004 local terms energy: -167.736454 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.191 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -562.199390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541472 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.631 local terms energy: -155.756017 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -548.867079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937689 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.004 local terms energy: -152.453624 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -48.172 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -547.585392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.585392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097460 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.006 local terms energy: -145.275300 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.275 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -531.682843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.682843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.076125 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.043 local terms energy: -137.486405 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -461.151016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.151016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.203410 (E_RNA) where: Base-Base interactions energy: -343.902 where: short stacking energy: -128.699 Base-Backbone interact. energy: -0.093 local terms energy: -123.208712 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -495.678225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.678225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.583676 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.035 local terms energy: -121.014450 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.905 (S_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: 385 Temperature: 0.900000 Total energy: -579.058958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.058958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241942 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.212 local terms energy: -157.931882 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -51.093 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -570.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411735 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.004 local terms energy: -157.676699 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -51.051 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -569.017535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298553 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.001 local terms energy: -150.758484 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -572.326345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674592 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.007 local terms energy: -155.508624 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -576.516209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594181 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.005 local terms energy: -157.683606 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -50.880 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -548.801717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028728 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.032 local terms energy: -143.676159 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.779 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -543.636701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257465 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.001 local terms energy: -144.790034 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -537.207392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.207392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.780315 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.200 local terms energy: -145.869724 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.841 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -479.993263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.993263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.007551 (E_RNA) where: Base-Base interactions energy: -346.376 where: short stacking energy: -135.989 Base-Backbone interact. energy: 0.398 local terms energy: -135.029279 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -477.232823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.232823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.429943 (E_RNA) where: Base-Base interactions energy: -362.029 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.014 local terms energy: -116.387071 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -593.657325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.870102 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.002 local terms energy: -169.871992 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -574.267274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.137116 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.247 local terms energy: -160.249475 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -571.761712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195271 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.002 local terms energy: -162.433855 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -562.016972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639612 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.124 local terms energy: -141.545070 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -558.607628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011650 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.260 local terms energy: -155.902848 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -553.270548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779482 (E_RNA) where: Base-Base interactions energy: -396.564 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.002 local terms energy: -157.213329 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.999 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -537.350587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.855095 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.099 local terms energy: -143.669871 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -549.520826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.520826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181179 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.002 local terms energy: -141.213497 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -503.528239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.528239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.495012 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.178 local terms energy: -113.640406 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -468.065619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.065619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829522 (E_RNA) where: Base-Base interactions energy: -342.994 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.254 local terms energy: -128.581540 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -594.038689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.677772 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.000 local terms energy: -167.880742 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -579.550270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.750207 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.043 local terms energy: -154.725622 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -51.851 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -579.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022998 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.123 local terms energy: -161.664678 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -571.704252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850031 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.618 local terms energy: -152.980123 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -51.367 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: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -562.652272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379091 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.002 local terms energy: -153.850198 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -553.354491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021433 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.156 local terms energy: -145.312713 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -554.910409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138198 (E_RNA) where: Base-Base interactions energy: -404.420 where: short stacking energy: -157.130 Base-Backbone interact. energy: 0.084 local terms energy: -150.802706 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.708 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -530.073221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.814580 (E_RNA) where: Base-Base interactions energy: -382.476 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.001 local terms energy: -148.337390 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -527.288510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.288510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.672479 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.001 local terms energy: -143.171692 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -467.077303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.077303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.246497 (E_RNA) where: Base-Base interactions energy: -351.398 where: short stacking energy: -128.673 Base-Backbone interact. energy: 5.799 local terms energy: -123.647255 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -581.359320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579509 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.156 local terms energy: -160.728251 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -580.120721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342257 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.003 local terms energy: -159.272497 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -572.525292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054949 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.124 local terms energy: -157.646814 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -50.857 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -563.816660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.050802 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.003 local terms energy: -154.413420 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -560.480418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.480418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.706248 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.001 local terms energy: -153.195298 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -50.594 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -554.306010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.306010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581696 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.010 local terms energy: -157.260463 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -539.509640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.509640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678472 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -150.903 Base-Backbone interact. energy: 1.051 local terms energy: -138.696686 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -536.037774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636129 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.219 local terms energy: -134.994877 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -532.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.932217 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.004 local terms energy: -133.478430 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -475.411702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.411702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.508710 (E_RNA) where: Base-Base interactions energy: -344.000 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.050 local terms energy: -132.457986 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -588.475472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642293 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.001 local terms energy: -165.709606 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -578.330364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807513 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.000 local terms energy: -164.860477 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -578.359718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914477 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.003 local terms energy: -155.996754 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -575.258252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481993 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.293 local terms energy: -161.814347 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -552.595047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256593 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.027 local terms energy: -152.565707 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -538.388486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.388486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.674171 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.003 local terms energy: -146.673965 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -538.461822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786442 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.013 local terms energy: -133.554616 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -542.806913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357172 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.242 local terms energy: -152.055488 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -519.409781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.409781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.376349 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -153.640 Base-Backbone interact. energy: 0.510 local terms energy: -135.981576 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 2.967 (S_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: 389 Temperature: 1.350000 Total energy: -468.189371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.189371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.354636 (E_RNA) where: Base-Base interactions energy: -351.332 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.398 local terms energy: -119.624164 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -583.070200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.070200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216693 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.002 local terms energy: -164.688901 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -575.637729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.011382 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.001 local terms energy: -151.464425 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -571.864653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.864653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238518 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.001 local terms energy: -166.217340 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -573.468090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.245305 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.001 local terms energy: -165.144515 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -560.855962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648510 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.008 local terms energy: -164.402063 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -551.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704519 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.005 local terms energy: -152.249016 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -47.995 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -543.979865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.618710 (E_RNA) where: Base-Base interactions energy: -394.283 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.043 local terms energy: -150.292928 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -531.164070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.164070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195303 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.018 local terms energy: -139.712872 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -515.386391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.386391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011296 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.004 local terms energy: -133.239890 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -47.294 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -463.176263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.176263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.089880 (E_RNA) where: Base-Base interactions energy: -353.986 where: short stacking energy: -133.204 Base-Backbone interact. energy: 4.029 local terms energy: -116.132619 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -588.010988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183743 (E_RNA) where: Base-Base interactions energy: -428.775 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.123 local terms energy: -159.285525 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.595 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -576.108959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364123 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.126 local terms energy: -158.267353 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.321 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: 391 Temperature: 1.000000 Total energy: -568.236006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.373725 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.042 local terms energy: -156.235407 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -49.715 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -568.631251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.631251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920714 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.005 local terms energy: -158.337664 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -541.347312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705965 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -156.099 Base-Backbone interact. energy: 0.115 local terms energy: -136.200041 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -546.122964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.122964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367862 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.035 local terms energy: -147.909932 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -541.359418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310741 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.002 local terms energy: -148.032555 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -533.435940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.435940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991039 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.043 local terms energy: -139.508238 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -521.420363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.420363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823920 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.026 local terms energy: -135.198981 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -48.114 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -448.144053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.144053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.634496 (E_RNA) where: Base-Base interactions energy: -335.029 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.407 local terms energy: -115.198514 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -585.539010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839670 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.000 local terms energy: -168.410457 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -577.811479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049438 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.042 local terms energy: -164.041725 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.200 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -571.470542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580299 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.005 local terms energy: -144.972148 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.640 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -568.355722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.355722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937142 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.001 local terms energy: -160.498994 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -556.758577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178323 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.001 local terms energy: -152.365547 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -49.367 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -553.068504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.497415 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.000 local terms energy: -152.373654 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.791 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -553.459063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.459063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695297 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.242 local terms energy: -153.035869 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -50.992 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -536.491121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838432 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.005 local terms energy: -147.856777 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -537.013187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.013187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.588003 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.741 local terms energy: -137.460767 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -465.752239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.752239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.946228 (E_RNA) where: Base-Base interactions energy: -341.947 where: short stacking energy: -132.259 Base-Backbone interact. energy: -1.290 local terms energy: -126.708624 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -582.454669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931459 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.122 local terms energy: -161.790703 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -583.226909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.311351 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.000 local terms energy: -161.367686 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.819 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -581.503812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.503812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775963 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.001 local terms energy: -159.154573 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -569.700926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911546 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.283 local terms energy: -163.366597 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -559.798489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380454 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.002 local terms energy: -143.336670 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -560.179369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163515 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.042 local terms energy: -155.888567 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -547.004645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.004645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326663 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.006 local terms energy: -143.652793 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -543.238580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.238580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.555402 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.044 local terms energy: -146.024841 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -543.204188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.204188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.593010 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.178 local terms energy: -155.399504 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.430 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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -482.174003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.174003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.533296 (E_RNA) where: Base-Base interactions energy: -358.127 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.123 local terms energy: -127.283649 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 3.359 (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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -594.502128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611481 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.122 local terms energy: -168.115933 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -51.182 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -573.167182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395777 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -154.098979 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.412 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -573.210869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402315 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.291 local terms energy: -159.910640 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -50.961 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: 394 Temperature: 1.050000 Total energy: -566.087257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.867702 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.000 local terms energy: -155.727341 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -562.044092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.044092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805572 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.042 local terms energy: -151.457149 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -549.591193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324958 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.587 local terms energy: -145.594441 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -553.669841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.138660 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.006 local terms energy: -151.468921 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -51.943 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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -542.620962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.620962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.510972 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.438 local terms energy: -159.263065 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -538.077786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.824641 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.122 local terms energy: -139.000201 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -476.006007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.006007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.612816 (E_RNA) where: Base-Base interactions energy: -353.486 where: short stacking energy: -132.796 Base-Backbone interact. energy: 0.885 local terms energy: -126.011154 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -589.239607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470429 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.001 local terms energy: -170.825569 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -580.840507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090735 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.167 local terms energy: -166.665822 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -575.797112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179807 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.005 local terms energy: -166.611224 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -568.719311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952999 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.241 local terms energy: -157.057926 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -564.715481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889454 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.002 local terms energy: -151.879354 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.812 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -559.242273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.242273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540289 (E_RNA) where: Base-Base interactions energy: -403.539 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.020 local terms energy: -156.981745 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -552.599667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187245 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.973 local terms energy: -158.753252 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -536.804813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.804813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.288076 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.341 local terms energy: -142.590697 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -529.442294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.442294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604365 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.001 local terms energy: -130.407864 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -48.411 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -468.085961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.085961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.767607 (E_RNA) where: Base-Base interactions energy: -341.674 where: short stacking energy: -125.496 Base-Backbone interact. energy: 1.616 local terms energy: -135.708821 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -588.435202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064826 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.588 local terms energy: -167.911054 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -578.947292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465318 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.001 local terms energy: -166.256299 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -570.221437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.502921 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -154.652 Base-Backbone interact. energy: 0.699 local terms energy: -156.718783 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -568.346131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737677 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.003 local terms energy: -156.113575 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.135 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -563.939254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232091 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.788 local terms energy: -160.454468 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -555.180655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.180655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.737262 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.033 local terms energy: -155.784545 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -553.247849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.247849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.090312 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.595 local terms energy: -147.320592 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -544.380653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.170994 (E_RNA) where: Base-Base interactions energy: -392.318 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.283 local terms energy: -152.570029 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -534.845422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.845422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091964 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.016 local terms energy: -138.730892 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -468.383734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.383734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.821120 (E_RNA) where: Base-Base interactions energy: -365.632 where: short stacking energy: -128.992 Base-Backbone interact. energy: 0.823 local terms energy: -105.011730 where: bonds (distance) C4'-P energy: -8.719 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -35.985 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -588.867223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180687 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -164.211736 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -585.009161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302217 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -165.591432 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -573.422534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759906 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.011 local terms energy: -166.314695 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -573.317633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.317633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666791 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -162.979087 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -561.121535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417646 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.002 local terms energy: -156.764794 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -553.124412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.124412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954061 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.052 local terms energy: -157.461430 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -547.599758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834235 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.251 local terms energy: -149.632733 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.131 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -541.608477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.905163 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.244 local terms energy: -139.086295 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -533.431723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.431723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.118601 (E_RNA) where: Base-Base interactions energy: -377.988 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.016 local terms energy: -156.114444 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -472.671166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.671166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.557403 (E_RNA) where: Base-Base interactions energy: -352.629 where: short stacking energy: -134.116 Base-Backbone interact. energy: 3.661 local terms energy: -126.589443 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -595.006662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.625564 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.002 local terms energy: -171.411509 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -582.579413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783753 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.158 local terms energy: -163.203597 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.774 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: 398 Temperature: 1.000000 Total energy: -580.130813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.130813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348437 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.023 local terms energy: -165.878749 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -561.375537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.850889 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.000 local terms energy: -153.882711 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -564.311533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712167 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.006 local terms energy: -156.355431 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -562.211625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505787 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.056 local terms energy: -147.307208 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -555.938978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376579 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.046 local terms energy: -155.063001 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -532.898262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.451350 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.002 local terms energy: -130.026848 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -491.548046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.548046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124405 (E_RNA) where: Base-Base interactions energy: -361.501 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.217 local terms energy: -131.406838 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.576 (S_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: 398 Temperature: 1.350000 Total energy: -535.163960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.163960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579382 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -149.049 Base-Backbone interact. energy: 0.292 local terms energy: -149.279725 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.334 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -587.737836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.737836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002355 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.000 local terms energy: -166.519279 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -582.723287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.723287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.969533 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.003 local terms energy: -165.324382 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -581.834551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143992 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.000 local terms energy: -166.170635 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -561.965355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736848 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.081 local terms energy: -153.183604 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -562.583368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799783 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.043 local terms energy: -162.562313 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -561.088095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761582 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.000 local terms energy: -160.785539 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.856 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -554.391099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.391099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502512 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.001 local terms energy: -152.540038 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -531.563959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.563959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.957498 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.001 local terms energy: -153.044955 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -485.151444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.151444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.163149 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.071 local terms energy: -124.666327 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -529.871395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.871395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422061 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -149.460 Base-Backbone interact. energy: 0.835 local terms energy: -145.158309 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -48.075 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: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -589.695116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785610 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.006 local terms energy: -161.800261 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.562 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: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -581.294581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521424 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.003 local terms energy: -163.039305 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.229 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -571.822150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163192 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.001 local terms energy: -155.188055 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -570.417484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632188 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.042 local terms energy: -153.575434 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -559.129432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.129432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726095 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.010 local terms energy: -153.056992 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -557.009538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.009538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217932 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.002 local terms energy: -148.378820 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -47.116 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -557.057477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709665 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.003 local terms energy: -161.436627 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -536.190965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.190965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572704 (E_RNA) where: Base-Base interactions energy: -394.297 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.001 local terms energy: -142.274219 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -50.149 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -526.929501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.929501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.962513 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.134 local terms energy: -132.356935 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -446.051261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.051261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.823177 (E_RNA) where: Base-Base interactions energy: -335.329 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.010 local terms energy: -112.484556 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -582.023274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241154 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.053 local terms energy: -167.783400 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -580.573552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801551 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.009 local terms energy: -166.787411 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -576.057375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.057375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372208 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.002 local terms energy: -161.394414 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.339 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -568.806367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918195 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.001 local terms energy: -151.689699 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.962 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -551.404915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703221 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.003 local terms energy: -150.144419 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -45.686 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -561.903096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.215611 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.281470 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.370 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -556.754961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188220 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.012 local terms energy: -150.031607 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -540.132131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.132131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219406 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.002 local terms energy: -136.071825 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -527.009224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.009224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.676827 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.020 local terms energy: -152.355458 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -455.844301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.844301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.826169 (E_RNA) where: Base-Base interactions energy: -335.111 where: short stacking energy: -123.927 Base-Backbone interact. energy: 0.157 local terms energy: -124.872364 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -588.278408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.278408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418816 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.008 local terms energy: -158.484362 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -51.048 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -581.204543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319714 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.006 local terms energy: -155.146280 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.009 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -572.242624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.242624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565940 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.000 local terms energy: -160.130722 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -564.652772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983753 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.028 local terms energy: -141.832860 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -556.464025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749757 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.047 local terms energy: -150.882542 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -554.205733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.205733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329773 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.018 local terms energy: -153.181047 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -553.081202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535669 (E_RNA) where: Base-Base interactions energy: -385.305 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.002 local terms energy: -168.229080 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -539.808414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.808414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.861872 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -144.119 Base-Backbone interact. energy: 0.017 local terms energy: -151.515231 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -469.731036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.731036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.448453 (E_RNA) where: Base-Base interactions energy: -351.799 where: short stacking energy: -130.593 Base-Backbone interact. energy: 0.603 local terms energy: -120.252253 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -512.714929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.714929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115772 (E_RNA) where: Base-Base interactions energy: -373.869 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.240 local terms energy: -139.005888 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -588.180898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.180898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367484 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.001 local terms energy: -167.266632 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.592 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -577.037190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128682 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.001 local terms energy: -155.874521 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.384 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -576.377012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618309 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.007 local terms energy: -161.376710 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.694 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: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -557.937819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303817 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.001 local terms energy: -148.518848 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -47.814 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: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -565.622884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.836041 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.413 local terms energy: -153.869738 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -562.287603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.287603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645861 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.248 local terms energy: -152.190849 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.761 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -547.524296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.524296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872934 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.007 local terms energy: -147.630402 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -541.202426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.202426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623099 (E_RNA) where: Base-Base interactions energy: -401.119 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.001 local terms energy: -140.503578 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -473.506767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.506767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.342319 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -134.221 Base-Backbone interact. energy: 2.870 local terms energy: -133.968134 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -517.468619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.196836 (E_RNA) where: Base-Base interactions energy: -380.411 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.002 local terms energy: -137.783782 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -585.746854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.746854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.258409 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.000 local terms energy: -166.102255 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -572.171354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.462887 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.004 local terms energy: -155.922913 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -568.448129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093528 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.000 local terms energy: -157.340885 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -569.912279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233015 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.010 local terms energy: -151.440317 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.644 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -561.497571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720472 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.449 local terms energy: -144.421788 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -51.284 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -550.337556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.337556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.697280 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.037 local terms energy: -150.312033 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.316 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -544.555139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.555139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684250 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.001 local terms energy: -141.966612 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -523.484610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.484610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.131871 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.001 local terms energy: -137.947248 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -47.433 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -525.921318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.655083 (E_RNA) where: Base-Base interactions energy: -394.150 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.042 local terms energy: -132.462788 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -452.381106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.381106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.250444 (E_RNA) where: Base-Base interactions energy: -342.376 where: short stacking energy: -124.659 Base-Backbone interact. energy: 2.202 local terms energy: -115.076540 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -586.561275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.605401 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.239 local terms energy: -156.439376 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -576.162207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506297 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -172.818847 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -576.068991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.068991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319941 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.001 local terms energy: -156.804965 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -566.988636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170423 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.004 local terms energy: -159.273453 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -560.783664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.108428 (E_RNA) where: Base-Base interactions energy: -408.561 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.026 local terms energy: -153.110895 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -549.725681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987599 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.001 local terms energy: -147.192385 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.887 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -551.480399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.480399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755714 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.001 local terms energy: -146.488688 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -532.208084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.208084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709741 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.002 local terms energy: -146.792699 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -528.894961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.894961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728969 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.001 local terms energy: -144.582331 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -463.695550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.695550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.422270 (E_RNA) where: Base-Base interactions energy: -335.769 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.449 local terms energy: -133.204611 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -585.963057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.963057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119371 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.023 local terms energy: -163.179823 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -577.805895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.262258 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.002 local terms energy: -162.933169 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -574.864080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.864080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271145 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.005 local terms energy: -159.534559 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -562.389938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829505 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.013 local terms energy: -159.929041 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -561.186050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.186050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609894 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.000 local terms energy: -150.547866 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -541.226269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.226269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520047 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.001 local terms energy: -143.801246 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -550.174692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709296 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.156 local terms energy: -143.699516 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -531.664533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.664533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917096 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.075 local terms energy: -145.121554 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -47.335 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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -533.428672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.428672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.151251 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.122 local terms energy: -129.738100 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -459.631867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.631867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.935487 (E_RNA) where: Base-Base interactions energy: -336.228 where: short stacking energy: -132.147 Base-Backbone interact. energy: 1.109 local terms energy: -126.816477 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -595.771495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016772 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.002 local terms energy: -168.233666 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -582.278624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566639 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.001 local terms energy: -155.870090 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.946 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: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -576.367100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767452 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.001 local terms energy: -157.496293 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -562.912218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.912218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.320256 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.813646 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -559.897815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.897815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.008679 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.125 local terms energy: -148.008160 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -550.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.179242 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.008 local terms energy: -152.410469 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -48.231 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -539.855891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.937703 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.002 local terms energy: -145.242177 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -545.992059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752355 (E_RNA) where: Base-Base interactions energy: -388.804 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.005 local terms energy: -157.944182 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.505 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: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -528.986514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.202556 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.012 local terms energy: -134.080539 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -47.923 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: 407 Temperature: 1.350000 Total energy: -472.531959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.531959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015593 (E_RNA) where: Base-Base interactions energy: -336.410 where: short stacking energy: -126.748 Base-Backbone interact. energy: -0.051 local terms energy: -138.554106 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -581.262194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457641 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.002 local terms energy: -167.420770 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -578.629540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986303 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.000 local terms energy: -161.922101 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -576.150515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377772 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -163.680 Base-Backbone interact. energy: 0.628 local terms energy: -160.047954 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -570.562707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342600 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.964644 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -550.133472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861538 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.004 local terms energy: -151.385202 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -550.606414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129715 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -159.136 Base-Backbone interact. energy: 0.088 local terms energy: -145.207915 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -554.992018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433961 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.590 local terms energy: -145.974898 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -545.461463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609313 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.000 local terms energy: -150.876664 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -527.775477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.775477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149587 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.001 local terms energy: -141.277341 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -466.098488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.098488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.514565 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -138.258 Base-Backbone interact. energy: 4.636 local terms energy: -121.470840 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -588.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.617393 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.001 local terms energy: -168.226601 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.679 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -580.456744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702184 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.118 local terms energy: -161.284908 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -575.167710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.581832 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.244 local terms energy: -159.026377 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -556.970854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.114400 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.000 local terms energy: -148.180137 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.379 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -556.036804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517840 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.021 local terms energy: -150.709239 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -557.414542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.414542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188892 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.001 local terms energy: -156.907448 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -540.266496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.266496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.693837 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.003 local terms energy: -144.522132 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -539.155910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.155910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042346 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.001 local terms energy: -139.577998 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -511.709364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.709364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.964585 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.002 local terms energy: -131.120613 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 1.255 (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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -463.836484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.904757 (E_RNA) where: Base-Base interactions energy: -348.269 where: short stacking energy: -137.790 Base-Backbone interact. energy: 0.091 local terms energy: -119.726715 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -585.672071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785371 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.000 local terms energy: -168.746716 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -51.759 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -578.586217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957387 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.241 local terms energy: -157.720203 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -560.174913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.174913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703849 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.214 local terms energy: -151.920492 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -571.596400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889691 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.042 local terms energy: -159.875958 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -557.737949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.737949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853880 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.002 local terms energy: -150.357845 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -549.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.412794 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.001 local terms energy: -153.333349 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.390 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -532.973834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.973834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170600 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.003 local terms energy: -145.721318 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -46.026 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -533.301624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.301624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447218 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.004 local terms energy: -138.741140 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -514.183229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.118962 (E_RNA) where: Base-Base interactions energy: -384.288 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.008 local terms energy: -130.823120 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -466.185138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.185138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.336275 (E_RNA) where: Base-Base interactions energy: -347.195 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.856 local terms energy: -120.284864 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -595.356070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450712 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.158 local terms energy: -164.209144 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -583.155965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823793 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.877978 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -571.490053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.490053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913561 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.000 local terms energy: -158.576790 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -572.332769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061008 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.000 local terms energy: -159.694767 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -572.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926344 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.005 local terms energy: -164.677482 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -545.806608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.806608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400903 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.001 local terms energy: -142.351239 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -529.109659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.109659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295931 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.365 local terms energy: -144.617126 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -530.955421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.955421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.343953 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.002 local terms energy: -139.845119 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -526.200507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.200507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.804914 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.788 local terms energy: -131.514252 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -45.460 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -475.423096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.423096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008385 (E_RNA) where: Base-Base interactions energy: -352.524 where: short stacking energy: -132.084 Base-Backbone interact. energy: 0.980 local terms energy: -126.464439 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -587.307356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.307356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.517128 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.003 local terms energy: -164.185461 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -578.484764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665199 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.002 local terms energy: -166.489149 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -584.368376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.451828 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.093 local terms energy: -164.921682 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -575.253829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635269 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.002 local terms energy: -167.491888 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -563.745975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324953 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -156.563 Base-Backbone interact. energy: 0.082 local terms energy: -154.367847 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -556.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.583500 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.001 local terms energy: -152.405277 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -541.445357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.805022 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.005 local terms energy: -146.241170 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.839 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -523.189138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.657459 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.011 local terms energy: -119.964223 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -525.461816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.461816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.017967 (E_RNA) where: Base-Base interactions energy: -385.549 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.003 local terms energy: -140.465840 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -477.722544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531034 (E_RNA) where: Base-Base interactions energy: -355.400 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.507 local terms energy: -123.624113 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -586.728829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947804 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.157 local terms energy: -169.778672 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -49.865 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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -580.690059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.896894 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.000 local terms energy: -162.835068 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -52.995 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -578.663136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.895770 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.042 local terms energy: -165.003933 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -570.881804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261848 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.001 local terms energy: -159.115010 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -553.301356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.607243 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.007 local terms energy: -148.746194 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.522 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -558.660477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.192161 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.007 local terms energy: -146.089421 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -546.228521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.228521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605428 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.004 local terms energy: -134.550264 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -524.471465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.471465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.380621 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.004 local terms energy: -129.505911 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -526.022959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.022959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304421 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.063 local terms energy: -136.468019 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -456.912098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.912098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.863145 (E_RNA) where: Base-Base interactions energy: -336.975 where: short stacking energy: -116.674 Base-Backbone interact. energy: 2.147 local terms energy: -124.035320 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -588.534016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108737 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.003 local terms energy: -166.622393 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -581.933117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520089 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.002 local terms energy: -154.483801 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -571.362865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.707074 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.006 local terms energy: -156.845689 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -571.256066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.256066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.325701 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.042 local terms energy: -163.456447 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -550.957631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678912 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.009 local terms energy: -144.211612 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -543.222880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.222880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434154 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -156.870 Base-Backbone interact. energy: 3.044 local terms energy: -144.716946 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -549.220298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.220298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671328 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.019 local terms energy: -143.734810 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -519.995703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.995703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.383113 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.003 local terms energy: -141.604707 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -44.891 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -520.843472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.843472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.298212 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.098 local terms energy: -143.793047 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -47.121 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -464.660997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.660997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.595470 (E_RNA) where: Base-Base interactions energy: -353.765 where: short stacking energy: -132.328 Base-Backbone interact. energy: -1.025 local terms energy: -112.806146 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -588.012014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.012014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171427 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.042 local terms energy: -159.305754 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.641 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -573.215351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484102 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.165 local terms energy: -160.085629 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -575.359333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.029013 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.000 local terms energy: -162.973477 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -574.467546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.755640 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.006 local terms energy: -159.800907 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -554.106824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.310376 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.034 local terms energy: -149.101705 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -549.365299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.640611 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.012 local terms energy: -148.261290 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -51.354 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -546.614047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062855 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.001 local terms energy: -150.722276 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -533.999527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.999527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124727 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.006 local terms energy: -140.447645 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -49.664 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -526.063263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.063263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521280 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.001 local terms energy: -140.293502 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -462.989709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.989709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.455912 (E_RNA) where: Base-Base interactions energy: -350.677 where: short stacking energy: -121.794 Base-Backbone interact. energy: 1.403 local terms energy: -115.181369 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -9.088 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -587.051698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328031 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.042 local terms energy: -166.361214 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -584.379522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709809 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.041 local terms energy: -162.486470 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -569.321759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983354 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.000 local terms energy: -157.110413 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -574.014458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256826 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.042 local terms energy: -157.433613 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.221 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -550.933866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.933866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.469628 (E_RNA) where: Base-Base interactions energy: -402.459 where: short stacking energy: -153.597 Base-Backbone interact. energy: 0.601 local terms energy: -149.611487 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -548.398782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.398782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832800 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.028 local terms energy: -148.475007 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -538.366141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.593750 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.003 local terms energy: -137.432901 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -48.806 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -541.778126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168272 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.008 local terms energy: -142.714871 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.081 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -534.517024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.127169 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.003 local terms energy: -150.709893 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -464.031217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.031217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180537 (E_RNA) where: Base-Base interactions energy: -343.005 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.859 local terms energy: -123.316560 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -586.177694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228461 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.004 local terms energy: -162.669726 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.971 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -586.210250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.468283 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.001 local terms energy: -169.403633 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -566.076834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485472 (E_RNA) where: Base-Base interactions energy: -405.971 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.076 local terms energy: -160.438981 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.857 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -553.594916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.914159 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.004 local terms energy: -147.406009 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -554.895230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.309807 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -157.786 Base-Backbone interact. energy: 0.134 local terms energy: -152.465819 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -554.249612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.389197 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.007 local terms energy: -147.719183 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.789 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -535.686644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.064240 (E_RNA) where: Base-Base interactions energy: -390.596 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.012 local terms energy: -145.455668 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -526.605078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.605078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.969088 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.004 local terms energy: -142.767971 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -541.053281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.053281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594018 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.262 local terms energy: -138.867381 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -459.505249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.505249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.918195 (E_RNA) where: Base-Base interactions energy: -348.323 where: short stacking energy: -123.527 Base-Backbone interact. energy: 0.689 local terms energy: -117.021283 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -595.903878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.903878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555763 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.002 local terms energy: -167.600498 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -574.108124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325663 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.003 local terms energy: -155.718075 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.869 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -570.542800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.542800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660688 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.027 local terms energy: -152.264897 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -559.943343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362176 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.001 local terms energy: -153.612610 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.065 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -564.830995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243263 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.012 local terms energy: -151.574673 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -48.986 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -542.974008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.399689 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.001 local terms energy: -146.492309 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -549.758246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.758246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.143567 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.001 local terms energy: -147.913327 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -48.516 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -547.594242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.594242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.516668 (E_RNA) where: Base-Base interactions energy: -403.821 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.014 local terms energy: -144.682127 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -473.042369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.042369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.250635 (E_RNA) where: Base-Base interactions energy: -341.994 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.161 local terms energy: -134.100413 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -518.466391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.197716 (E_RNA) where: Base-Base interactions energy: -381.637 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.005 local terms energy: -137.888692 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -589.887815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297172 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.003 local terms energy: -168.912119 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.102 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -575.089627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599069 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.293 local terms energy: -156.805689 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.423 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: 419 Temperature: 1.000000 Total energy: -568.177104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.177104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757292 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.001 local terms energy: -151.673942 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -555.093088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.277447 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.001 local terms energy: -144.425448 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -560.563220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.228690 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.005 local terms energy: -157.769438 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -549.725010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.098355 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.006 local terms energy: -144.521586 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -537.708069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.708069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209286 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.004 local terms energy: -140.378063 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -535.974554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.362239 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.091 local terms energy: -143.259091 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -466.938364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.938364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.235459 (E_RNA) where: Base-Base interactions energy: -345.032 where: short stacking energy: -126.279 Base-Backbone interact. energy: 4.381 local terms energy: -128.584108 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -536.317937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.317937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.002363 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -156.539 Base-Backbone interact. energy: 1.617 local terms energy: -134.837009 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -586.443185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557067 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.002 local terms energy: -156.040848 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.106 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -571.656369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174257 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.005 local terms energy: -160.119691 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -576.162080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.446558 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.053 local terms energy: -162.170920 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -565.759697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.759697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000945 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.004 local terms energy: -146.885520 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -559.181639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577447 (E_RNA) where: Base-Base interactions energy: -399.203 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.001 local terms energy: -161.768937 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -566.096091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.096091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.306835 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.001 local terms energy: -154.932767 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -545.101259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.101259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568954 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -152.552 Base-Backbone interact. energy: 1.552 local terms energy: -146.712868 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -47.477 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: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -537.124673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.124673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.759758 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.002 local terms energy: -137.451229 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -523.916774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.916774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681818 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.001 local terms energy: -130.069905 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -455.705579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.705579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.292238 (E_RNA) where: Base-Base interactions energy: -346.958 where: short stacking energy: -128.030 Base-Backbone interact. energy: 1.060 local terms energy: -111.393662 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -592.850282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332168 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.001 local terms energy: -175.617512 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -587.143456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.275677 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.003 local terms energy: -162.347944 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -568.783730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015878 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.193 local terms energy: -155.612327 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -46.900 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: 421 Temperature: 1.050000 Total energy: -566.174657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336075 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.124 local terms energy: -146.866961 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -560.045791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350095 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.042 local terms energy: -151.893918 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.829 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -560.803828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755438 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.223 local terms energy: -158.222947 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -549.072937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409844 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.001 local terms energy: -141.882917 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -532.308954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.308954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.643198 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.004 local terms energy: -134.148355 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -531.385223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.385223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921550 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.243 local terms energy: -141.293315 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -475.840618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.840618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.201074 (E_RNA) where: Base-Base interactions energy: -359.112 where: short stacking energy: -131.657 Base-Backbone interact. energy: 1.323 local terms energy: -121.603917 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -601.364036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.564513 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.001 local terms energy: -173.936135 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -581.746299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997453 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.001 local terms energy: -166.729706 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -51.139 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -577.384388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720375 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.002 local terms energy: -163.818985 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -52.252 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -568.687478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868807 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -159.812 Base-Backbone interact. energy: 0.316 local terms energy: -144.878171 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.156 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -556.865837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.865837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122018 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.288 local terms energy: -155.265468 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -551.045801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402193 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.026 local terms energy: -148.536672 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -545.763869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021421 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.005 local terms energy: -153.374884 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -529.101675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486658 (E_RNA) where: Base-Base interactions energy: -384.660 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.094 local terms energy: -144.732544 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -470.080669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.028588 (E_RNA) where: Base-Base interactions energy: -352.954 where: short stacking energy: -133.889 Base-Backbone interact. energy: 0.171 local terms energy: -121.245993 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -514.820388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.325900 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.028 local terms energy: -130.699944 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -588.729420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.547101 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.289 local terms energy: -161.611785 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -580.287333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400862 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -162.250840 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -47.793 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -583.009802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138242 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.004 local terms energy: -164.459294 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -561.252589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.252589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720952 (E_RNA) where: Base-Base interactions energy: -405.558 where: short stacking energy: -158.770 Base-Backbone interact. energy: -1.149 local terms energy: -155.013668 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.469 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -560.176861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232217 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.003 local terms energy: -158.183218 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -553.319796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945108 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.002 local terms energy: -146.048581 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -535.715624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.715624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.136280 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.007 local terms energy: -140.805737 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -526.346866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.346866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844077 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.056 local terms energy: -129.716783 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -470.085595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.085595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933300 (E_RNA) where: Base-Base interactions energy: -346.046 where: short stacking energy: -128.940 Base-Backbone interact. energy: -0.570 local terms energy: -124.317114 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -531.223277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.524057 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.005 local terms energy: -139.829449 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -50.543 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -579.998170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.998170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290778 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.001 local terms energy: -162.985133 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -584.681406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954222 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.043 local terms energy: -166.318462 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -50.599 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: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -570.568102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.637127 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.021 local terms energy: -159.230724 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -569.800878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.800878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.157121 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -158.315676 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -52.909 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -563.723488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692954 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.005 local terms energy: -164.578113 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -553.721749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.007391 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.005 local terms energy: -154.648805 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -545.058375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.058375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.778833 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.012 local terms energy: -148.443174 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -540.737043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.924230 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.023 local terms energy: -136.208099 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -47.717 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -527.265597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.628589 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.157 local terms energy: -122.805608 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -458.977564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.977564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.361642 (E_RNA) where: Base-Base interactions energy: -350.588 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.028 local terms energy: -113.744993 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -580.800718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965808 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.042 local terms energy: -164.885495 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -50.482 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -574.808789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057168 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.090 local terms energy: -156.011286 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -572.289944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865893 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -153.328181 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -563.078826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.078826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155830 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.003 local terms energy: -152.083412 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -562.557748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.557748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.668227 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.001 local terms energy: -153.353165 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -549.184337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.184337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.690593 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.002 local terms energy: -145.088958 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -543.301352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.220443 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.001 local terms energy: -140.825534 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -537.863152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011868 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.001 local terms energy: -139.470493 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -519.500502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.500502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.910028 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.001 local terms energy: -136.023717 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -466.642165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.642165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.341335 (E_RNA) where: Base-Base interactions energy: -342.838 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.534 local terms energy: -127.517231 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -588.691391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163950 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.282 local terms energy: -159.168635 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -567.249903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.340063 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.032 local terms energy: -149.656286 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -51.118 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -577.327326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615091 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.728 local terms energy: -173.252942 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -566.420913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722643 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.007 local terms energy: -154.146972 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.861 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -562.575423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348414 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.053 local terms energy: -157.694320 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -560.579349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.579349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.092810 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.002 local terms energy: -147.333296 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.575 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -537.590179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.590179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.190702 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.001 local terms energy: -138.796692 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -45.458 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -532.349507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.349507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.342627 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.001 local terms energy: -131.928022 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -7.224 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -516.539038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.539038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.107820 (E_RNA) where: Base-Base interactions energy: -382.609 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.003 local terms energy: -136.674712 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -434.609982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.609982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.563559 (E_RNA) where: Base-Base interactions energy: -318.196 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.186 local terms energy: -121.404521 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -587.417817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964310 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.005 local terms energy: -168.439384 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -579.253537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.253537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664547 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.001 local terms energy: -161.710791 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -565.375655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569061 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.126 local terms energy: -154.871831 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.858 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -559.321303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.321303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540913 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.001 local terms energy: -144.285484 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.483 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: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -558.367608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582158 (E_RNA) where: Base-Base interactions energy: -401.503 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.009 local terms energy: -157.070368 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -50.902 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -551.640540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258340 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.158 local terms energy: -162.252128 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.230 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -535.618360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.907349 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.157 local terms energy: -151.919913 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -548.414600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.414600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627105 (E_RNA) where: Base-Base interactions energy: -398.116 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.002 local terms energy: -150.508986 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.786 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: 427 Temperature: 1.300000 Total energy: -527.420988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.420988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.384085 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.009 local terms energy: -139.286403 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -445.199151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.622788 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.227 local terms energy: -114.038253 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -591.494757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.494757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806973 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.002 local terms energy: -171.016826 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -575.609643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076449 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.005 local terms energy: -163.111448 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.743 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -572.895901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.068273 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.000 local terms energy: -149.967942 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -50.733 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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -567.030938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576509 (E_RNA) where: Base-Base interactions energy: -405.940 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.249 local terms energy: -161.387907 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -574.495930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.495930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739898 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.044 local terms energy: -156.054755 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -552.984450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.424578 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.002 local terms energy: -142.055538 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -548.505511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.505511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198355 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.001 local terms energy: -149.050896 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -530.446409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.446409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721180 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.005 local terms energy: -141.033929 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -535.922274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097154 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.214 local terms energy: -130.412701 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -417.783729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.783729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.768206 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.017 local terms energy: -104.843960 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -586.939399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.939399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244066 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.001 local terms energy: -160.486409 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.836 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -568.856963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.856963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024948 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.477 local terms energy: -154.775210 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -573.863340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.863340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145928 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.000 local terms energy: -162.402377 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -567.703282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.703282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.716837 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.020 local terms energy: -149.884361 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -559.048497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.048497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.852702 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.000 local terms energy: -151.572675 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -553.377262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899861 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.001 local terms energy: -146.354511 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.615 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: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -556.429606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608264 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.003 local terms energy: -157.491996 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -49.774 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -529.309395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.309395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358580 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.002 local terms energy: -132.983891 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -525.591212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.591212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.155682 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.062 local terms energy: -143.866743 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -412.402965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.402965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.085651 (E_RNA) where: Base-Base interactions energy: -309.760 where: short stacking energy: -107.662 Base-Backbone interact. energy: 2.621 local terms energy: -109.947292 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -573.717895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.717895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750998 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.005 local terms energy: -156.920334 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -581.699561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812058 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.000 local terms energy: -163.467853 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -570.886117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147129 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.008 local terms energy: -153.701915 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -567.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294823 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.414 local terms energy: -154.870768 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.810 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -561.086680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339557 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.004 local terms energy: -157.234474 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -564.663262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.663262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.758722 (E_RNA) where: Base-Base interactions energy: -407.966 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.064 local terms energy: -156.729349 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -544.037189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.037189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523456 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.003 local terms energy: -144.020362 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -49.399 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -523.841243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.841243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.457224 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.044 local terms energy: -140.824306 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -535.425328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.425328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.738422 (E_RNA) where: Base-Base interactions energy: -394.717 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.004 local terms energy: -141.018281 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -49.887 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -417.829331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.829331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.467860 (E_RNA) where: Base-Base interactions energy: -308.802 where: short stacking energy: -114.516 Base-Backbone interact. energy: 4.286 local terms energy: -123.951657 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -573.854546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146818 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.034 local terms energy: -153.603780 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -580.983048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.983048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580368 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.178 local terms energy: -154.018528 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -573.180618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.624158 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.005 local terms energy: -160.422202 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -557.105819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335181 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.580 local terms energy: -152.352504 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -557.736022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037503 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.005 local terms energy: -142.631906 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -554.277194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586962 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.167 local terms energy: -152.944966 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -535.500076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.028447 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.010 local terms energy: -137.858495 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -537.279883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.279883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912037 (E_RNA) where: Base-Base interactions energy: -395.741 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.001 local terms energy: -142.170453 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -528.813762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.813762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.605875 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.001 local terms energy: -136.486467 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -47.308 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -412.425460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.425460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.730724 (E_RNA) where: Base-Base interactions energy: -295.388 where: short stacking energy: -105.120 Base-Backbone interact. energy: 0.921 local terms energy: -123.263212 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -580.557023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.557023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749714 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.004 local terms energy: -165.935617 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -572.733036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123388 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.000 local terms energy: -151.468429 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.736 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: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -570.743551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236183 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.002 local terms energy: -156.119000 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -570.447957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698114 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.001 local terms energy: -161.353192 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -49.875 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -563.409599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720407 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.007 local terms energy: -159.278725 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -560.013598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396098 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.007 local terms energy: -150.314108 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -557.956933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.228967 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.008 local terms energy: -153.574847 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.778 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -541.466907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993542 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -156.723 Base-Backbone interact. energy: 5.817 local terms energy: -146.641600 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -527.162599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.162599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.357162 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -150.176 Base-Backbone interact. energy: 2.381 local terms energy: -140.314377 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.376 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -395.697385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.940881 (E_RNA) where: Base-Base interactions energy: -290.850 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.264 local terms energy: -119.826438 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -586.162183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.415847 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.002 local terms energy: -170.384442 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -585.311121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545270 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.481661 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.455 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -574.461427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.074841 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.001 local terms energy: -161.151518 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -568.232047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567548 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.001 local terms energy: -160.237082 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -556.599639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.599639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958963 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.041 local terms energy: -163.274012 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -560.885241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558478 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.004 local terms energy: -152.151877 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -552.891032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.891032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018860 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.003 local terms energy: -154.183984 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -542.887899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.887899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.310939 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.001 local terms energy: -149.900900 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -529.011038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.011038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.017923 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.156 local terms energy: -146.872546 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.704 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -383.240874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.240874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.616395 (E_RNA) where: Base-Base interactions energy: -278.231 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.019 local terms energy: -113.366752 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -588.661112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.661112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923892 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.000 local terms energy: -169.095699 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -577.627059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.627059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692180 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.263 local terms energy: -151.159577 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -569.536218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796414 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.003 local terms energy: -160.269359 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.848 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -566.805324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650608 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.263 local terms energy: -154.410064 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.661 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: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -559.789839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.994739 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.223 local terms energy: -150.207698 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.435 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -559.286411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617612 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.002 local terms energy: -145.244913 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -538.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387839 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.006 local terms energy: -137.573288 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -532.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831627 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.011 local terms energy: -138.363142 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -518.987688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.987688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006957 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.001 local terms energy: -138.927118 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -407.243129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.243129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.313869 (E_RNA) where: Base-Base interactions energy: -308.487 where: short stacking energy: -111.217 Base-Backbone interact. energy: 2.653 local terms energy: -112.479227 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -588.015652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322974 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.001 local terms energy: -174.364247 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -575.851225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266573 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.122 local terms energy: -154.626687 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -574.566241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089410 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.011 local terms energy: -161.197551 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -565.967127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143500 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.045 local terms energy: -166.398671 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.258 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -558.389064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753601 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.129 local terms energy: -149.755406 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -552.056084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150404 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.240 local terms energy: -146.949772 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -536.626963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.626963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382252 (E_RNA) where: Base-Base interactions energy: -410.905 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.240 local terms energy: -126.237283 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -533.028345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.028345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211518 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.111 local terms energy: -139.942461 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -531.738882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.738882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131328 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.002 local terms energy: -139.439629 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -473.817769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.236975 (E_RNA) where: Base-Base interactions energy: -348.037 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.685 local terms energy: -130.515497 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -583.707497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740735 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.002 local terms energy: -171.619428 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.368 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -573.333336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704414 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.124 local terms energy: -156.579380 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -576.600730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832618 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.214 local terms energy: -159.102003 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -566.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508696 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.004 local terms energy: -146.178382 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -556.542250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257803 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.002 local terms energy: -157.645133 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -558.234563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.717187 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -159.475 Base-Backbone interact. energy: 1.663 local terms energy: -152.306960 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -540.867180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.886483 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.125 local terms energy: -154.872898 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -527.203939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.203939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.937700 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.004 local terms energy: -135.219745 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -533.443100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.443100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.228694 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.412 local terms energy: -144.761915 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -488.653256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.653256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.674213 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.895 local terms energy: -128.841051 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -583.173322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361341 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.002 local terms energy: -155.882819 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.662 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -582.398430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532480 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.001 local terms energy: -163.815674 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -569.785885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.608049 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.082 local terms energy: -154.902785 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -564.707158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263419 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.003 local terms energy: -161.947284 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -569.262830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540673 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -157.386 Base-Backbone interact. energy: 5.348 local terms energy: -168.326874 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -559.498129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.060538 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.002 local terms energy: -144.018375 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -536.060354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.060354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.666341 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.009 local terms energy: -135.436522 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -542.544161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034263 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.111 local terms energy: -147.672306 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -545.483487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847230 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.281 local terms energy: -144.924339 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -475.011203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.409337 (E_RNA) where: Base-Base interactions energy: -344.287 where: short stacking energy: -127.111 Base-Backbone interact. energy: 0.818 local terms energy: -136.940483 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -581.680849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.856816 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.001 local terms energy: -157.825153 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -570.362315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690303 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.002 local terms energy: -150.415374 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.826 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -576.842119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.070192 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.025 local terms energy: -157.345137 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.872 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -557.213767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.213767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986717 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.002 local terms energy: -150.241424 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -559.634761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.204513 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.001 local terms energy: -161.394081 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -554.555737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.555737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133118 (E_RNA) where: Base-Base interactions energy: -402.541 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.007 local terms energy: -152.585564 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -536.759635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.759635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978018 (E_RNA) where: Base-Base interactions energy: -397.167 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.122 local terms energy: -139.688595 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -48.657 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -531.869948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354097 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.004 local terms energy: -142.143610 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -49.947 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -544.778136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.778136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.071205 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.001 local terms energy: -145.648454 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.606 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: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -473.220100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.220100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.423307 (E_RNA) where: Base-Base interactions energy: -346.322 where: short stacking energy: -128.070 Base-Backbone interact. energy: 2.888 local terms energy: -130.988740 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -579.153740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.153740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187739 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.002 local terms energy: -156.429033 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -47.081 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: 439 Temperature: 0.950000 Total energy: -582.827605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073999 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.006 local terms energy: -159.668041 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -572.887384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.964677 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.000 local terms energy: -164.013169 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -51.859 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -565.634373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.005222 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.001 local terms energy: -155.503470 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -564.233475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381597 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.001 local terms energy: -151.052134 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -544.789562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.789562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.215326 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.001 local terms energy: -142.847491 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -49.059 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -551.119674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.119674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.721630 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.042 local terms energy: -145.978682 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -545.414225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.414225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.817498 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.004 local terms energy: -137.921640 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.438 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -525.276323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.276323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.831179 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.299 local terms energy: -136.898750 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -461.217751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.217751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.122835 (E_RNA) where: Base-Base interactions energy: -345.244 where: short stacking energy: -119.225 Base-Backbone interact. energy: -0.377 local terms energy: -116.501886 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.905 (S_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: 440 Temperature: 0.900000 Total energy: -580.552988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743455 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.001 local terms energy: -160.799044 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -50.259 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: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -590.397516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.397516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606466 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.078 local terms energy: -173.863048 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -578.360896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.784255 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.002 local terms energy: -158.680451 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -564.255978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454836 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.002 local terms energy: -154.829951 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -552.338528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.338528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509200 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.156 local terms energy: -150.238602 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.121 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -556.263296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.263296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.372245 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.294 local terms energy: -144.392545 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -548.909014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.909014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.195816 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.074 local terms energy: -154.258087 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -550.454463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232071 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.004 local terms energy: -155.802087 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -527.353171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151314 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -151.949 Base-Backbone interact. energy: 0.841 local terms energy: -147.192874 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -469.116428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.116428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.981947 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.071 local terms energy: -129.230355 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -585.141589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321271 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.000 local terms energy: -164.451507 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -574.259974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505456 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.000 local terms energy: -160.684457 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -574.529280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104803 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.003 local terms energy: -165.403119 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -556.605733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.605733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.905445 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.004 local terms energy: -156.008569 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -551.858229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.858229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173539 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.002 local terms energy: -148.210596 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -549.450992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.450992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.870859 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.018 local terms energy: -157.660436 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.395 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: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -543.585192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.585192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.543362 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -156.399 Base-Backbone interact. energy: 0.339 local terms energy: -155.844676 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -525.338719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.558292 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.002 local terms energy: -137.797018 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -538.089644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.089644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.514862 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.229 local terms energy: -146.289801 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -477.597622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.597622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.348499 (E_RNA) where: Base-Base interactions energy: -356.965 where: short stacking energy: -128.866 Base-Backbone interact. energy: 2.638 local terms energy: -126.022165 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 2.751 (S_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: 442 Temperature: 0.900000 Total energy: -586.562456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.562456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.918543 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.000 local terms energy: -167.507232 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.278 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -581.886538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.343731 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.002 local terms energy: -163.852616 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -570.195486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.433199 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.020 local terms energy: -154.328380 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -46.687 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: 442 Temperature: 1.050000 Total energy: -570.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704844 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.005 local terms energy: -158.698892 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -562.702893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969899 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.003 local terms energy: -141.609497 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -549.924068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343961 (E_RNA) where: Base-Base interactions energy: -391.393 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.002 local terms energy: -158.948381 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.741 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -550.300332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739089 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.241 local terms energy: -149.701655 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -547.365406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225484 (E_RNA) where: Base-Base interactions energy: -398.828 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.167 local terms energy: -149.230227 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -531.561595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.561595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779066 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.002 local terms energy: -137.802211 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -483.435913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.435913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.086938 (E_RNA) where: Base-Base interactions energy: -355.598 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.671 local terms energy: -129.818654 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -591.951327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290216 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.014 local terms energy: -163.670879 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -585.369998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.471096 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.166 local terms energy: -160.683139 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -576.471687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771929 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.001 local terms energy: -160.375746 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.047 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -567.834876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.834876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229302 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.280 local terms energy: -156.787588 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.374 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -568.578710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.578710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.708264 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.001 local terms energy: -154.960060 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.707 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -551.401693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.599702 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.038 local terms energy: -153.151387 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -49.268 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -546.933883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.378267 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.136 local terms energy: -137.752806 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -540.963459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593971 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.002 local terms energy: -136.842386 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -538.467307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.467307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193169 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.253 local terms energy: -145.823707 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -463.240337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.240337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.939770 (E_RNA) where: Base-Base interactions energy: -338.507 where: short stacking energy: -129.751 Base-Backbone interact. energy: -0.294 local terms energy: -127.138392 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -583.165602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.165602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326674 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.001 local terms energy: -164.613779 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.523 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -572.014000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.323770 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.001 local terms energy: -151.453616 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -583.997225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.216292 (E_RNA) where: Base-Base interactions energy: -409.936 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.000 local terms energy: -174.280239 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.195 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: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -564.556477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736666 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.588 local terms energy: -162.612308 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.843 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -565.273178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.273178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608618 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -157.718300 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -557.452534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.943389 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.165 local terms energy: -147.229735 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -542.910348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779685 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.001 local terms energy: -147.452774 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -538.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.359464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.555685 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.239 local terms energy: -145.078398 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -467.057055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.057055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.533102 (E_RNA) where: Base-Base interactions energy: -356.763 where: short stacking energy: -132.081 Base-Backbone interact. energy: 6.961 local terms energy: -118.731595 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -522.550453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.284306 (E_RNA) where: Base-Base interactions energy: -390.058 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.004 local terms energy: -133.222379 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -583.629819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.629819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960457 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.001 local terms energy: -165.602065 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -574.126838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315297 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.002 local terms energy: -155.039473 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -50.483 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -578.215141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429911 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.001 local terms energy: -163.094277 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.901 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -569.211958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.211958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.384319 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.006 local terms energy: -156.209352 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -52.153 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -563.839553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.715320 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.042 local terms energy: -160.798106 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -558.842941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012385 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.001 local terms energy: -146.448738 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -50.115 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -547.034845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818194 (E_RNA) where: Base-Base interactions energy: -397.932 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.012 local terms energy: -149.874670 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -541.572320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.572320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.478657 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.573 local terms energy: -144.746266 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -470.896569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.896569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.324629 (E_RNA) where: Base-Base interactions energy: -349.641 where: short stacking energy: -127.432 Base-Backbone interact. energy: 1.809 local terms energy: -123.492330 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -533.562526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.562526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061596 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.008 local terms energy: -142.633167 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -588.210136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.210136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361988 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.004 local terms energy: -167.387343 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -583.701348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886107 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.000 local terms energy: -167.438936 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.886 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -571.049540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266853 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.116 local terms energy: -160.948968 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -575.795829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.795829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.096616 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.001 local terms energy: -157.186091 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -563.512474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967301 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.157 local terms energy: -161.663932 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.407 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -558.764021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841521 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.008 local terms energy: -145.409495 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.759 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -551.528276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.528276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.907661 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.005 local terms energy: -147.118883 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -551.612157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.612157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203121 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.002 local terms energy: -152.843490 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -534.326147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.326147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.044503 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.220 local terms energy: -141.143485 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.630 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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -480.304118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.304118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.819352 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -139.408 Base-Backbone interact. energy: 2.580 local terms energy: -127.740886 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -588.512240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.512240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.763009 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.001 local terms energy: -168.867423 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -579.341563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.341563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.488005 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.002 local terms energy: -162.779991 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -51.445 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -568.994839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632992 (E_RNA) where: Base-Base interactions energy: -415.712 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.061 local terms energy: -153.859819 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -569.174167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.403696 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.005 local terms energy: -158.857906 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.244 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -576.172826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515706 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.000 local terms energy: -170.290483 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -549.441345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821656 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.005 local terms energy: -153.591006 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -545.595345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.595345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.032704 (E_RNA) where: Base-Base interactions energy: -395.616 where: short stacking energy: -152.198 Base-Backbone interact. energy: 2.407 local terms energy: -152.823912 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -541.255594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.255594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912599 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.296 local terms energy: -142.347128 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -530.236903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.587010 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.159 local terms energy: -135.392780 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -42.575 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -466.311683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.311683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.027642 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.281 local terms energy: -128.049512 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -584.823453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427879 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.042 local terms energy: -166.003315 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -51.736 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -579.491052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.678739 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.004 local terms energy: -165.695754 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -586.401192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593052 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.000 local terms energy: -161.658238 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -564.709482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761022 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.605 local terms energy: -159.709666 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -52.955 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -564.525627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960251 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.008 local terms energy: -153.253759 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -558.212886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.649217 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.009 local terms energy: -150.898501 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -540.913638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492826 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -156.840 Base-Backbone interact. energy: 0.065 local terms energy: -140.289640 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -528.846155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.068244 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.002 local terms energy: -137.666651 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -539.406375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.735792 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.001 local terms energy: -145.893883 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -483.899489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.005339 (E_RNA) where: Base-Base interactions energy: -357.802 where: short stacking energy: -131.853 Base-Backbone interact. energy: 4.543 local terms energy: -134.823441 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -589.924409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278474 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.002 local terms energy: -165.877638 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -590.166068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368960 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.043 local terms energy: -167.615943 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.346 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -580.161237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346094 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.001 local terms energy: -162.236900 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.562 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -581.721127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158765 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.888038 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -556.954824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.954824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.419932 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -148.255 Base-Backbone interact. energy: 2.710 local terms energy: -157.806960 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -562.006079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.006079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.752268 (E_RNA) where: Base-Base interactions energy: -400.876 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.000 local terms energy: -162.321381 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -555.373309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097528 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.002 local terms energy: -152.674114 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -527.995000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.995000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.510806 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.015 local terms energy: -133.728598 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -521.071494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.071494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.157257 (E_RNA) where: Base-Base interactions energy: -399.507 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.010 local terms energy: -122.640416 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -461.327969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.327969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.480415 (E_RNA) where: Base-Base interactions energy: -333.451 where: short stacking energy: -125.233 Base-Backbone interact. energy: 0.211 local terms energy: -132.376729 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -582.455116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706316 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.010 local terms energy: -170.113464 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -577.811914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029236 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.240 local terms energy: -163.266032 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -577.285918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.999799 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.518 local terms energy: -161.160800 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -566.164050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605249 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.002 local terms energy: -155.963607 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.694 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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -564.782210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.782210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234110 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.045 local terms energy: -156.500958 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -550.634205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.634205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904338 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.003 local terms energy: -147.500383 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -558.030185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693402 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.002 local terms energy: -154.696072 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -547.751334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.751334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225284 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.582 local terms energy: -143.998607 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -531.557349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.557349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.955866 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.022 local terms energy: -140.788757 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -437.694398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.694398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.140199 (E_RNA) where: Base-Base interactions energy: -313.884 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.284 local terms energy: -133.660878 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -574.857438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.857438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.351988 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.003 local terms energy: -150.912373 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -578.846259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073297 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -153.179063 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -579.862312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.862312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087277 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.000 local terms energy: -160.538924 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -573.095918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817271 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.006 local terms energy: -163.478901 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -563.946604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375226 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.280 local terms energy: -149.579362 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -554.508815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745313 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.003 local terms energy: -162.153541 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -543.046249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.193620 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.003 local terms energy: -140.898474 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -528.869263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.869263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.214141 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.333 local terms energy: -141.349338 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -47.351 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -543.802492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.802492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011559 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.005 local terms energy: -143.114972 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -419.959352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.959352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.633859 (E_RNA) where: Base-Base interactions energy: -296.090 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.053 local terms energy: -132.295835 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -582.627438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642324 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.003 local terms energy: -162.158282 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.390 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: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -572.424462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762719 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.003 local terms energy: -158.139892 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -569.478592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.478592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922122 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.002 local terms energy: -154.274772 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -566.400541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102253 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.002 local terms energy: -159.184530 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -560.132764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.132764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442479 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.595 local terms energy: -156.711763 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -549.922276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407825 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.595 local terms energy: -160.542852 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.854 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: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -544.573169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.200263 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.004 local terms energy: -143.074008 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -538.562320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.004916 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.008 local terms energy: -149.028334 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -542.219486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.219486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.652108 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.648 local terms energy: -147.640272 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -464.150100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.150100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.195968 (E_RNA) where: Base-Base interactions energy: -333.661 where: short stacking energy: -127.784 Base-Backbone interact. energy: 0.193 local terms energy: -135.004775 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -583.058376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274478 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.005 local terms energy: -170.996826 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -580.259385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390329 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.052 local terms energy: -168.159303 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -561.614590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.614590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.122151 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.594 local terms energy: -149.266121 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -564.003536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588444 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.240 local terms energy: -158.303167 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -555.748715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.748715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.283614 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.125 local terms energy: -145.566096 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -46.983 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: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -538.829061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.223862 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.019 local terms energy: -141.704821 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -542.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054873 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.023 local terms energy: -143.490544 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -557.499854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.499854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911086 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -147.785 Base-Backbone interact. energy: 0.505 local terms energy: -159.269393 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -543.453873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853933 (E_RNA) where: Base-Base interactions energy: -394.575 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.001 local terms energy: -150.277830 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -478.111262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.111262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.029316 (E_RNA) where: Base-Base interactions energy: -353.909 where: short stacking energy: -141.099 Base-Backbone interact. energy: 1.484 local terms energy: -130.604445 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.018465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269397 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.001 local terms energy: -169.890695 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -586.831771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.831771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942902 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.000 local terms energy: -160.198421 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -47.820 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -575.896314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.896314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987533 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -156.267012 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -52.459 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -557.435190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213937 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.008 local terms energy: -153.405593 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -561.903048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.106453 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.000 local terms energy: -153.973680 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -555.516238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320525 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.004 local terms energy: -151.518460 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -545.097488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.097488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.506913 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.001 local terms energy: -149.085003 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.457 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: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -535.763599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499626 (E_RNA) where: Base-Base interactions energy: -396.410 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.019 local terms energy: -140.531010 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -532.457952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.457952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015820 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.005 local terms energy: -147.803360 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -540.742852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210977 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.005 local terms energy: -148.802352 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.863 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -588.674601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801302 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.002 local terms energy: -168.357076 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -576.243109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548113 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.001 local terms energy: -148.452325 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -572.826169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.104650 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.000 local terms energy: -157.106724 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -562.607254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.607254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057253 (E_RNA) where: Base-Base interactions energy: -407.292 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.001 local terms energy: -156.246817 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -558.553491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.844983 (E_RNA) where: Base-Base interactions energy: -396.500 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.000 local terms energy: -162.344640 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.170 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: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -555.196139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.196139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748812 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.009 local terms energy: -152.474351 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -545.511434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.511434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.162762 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.004 local terms energy: -149.083449 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -540.560392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.560392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.926596 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.020 local terms energy: -140.815322 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -541.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355954 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.002 local terms energy: -133.195439 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -537.071531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.071531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.331031 (E_RNA) where: Base-Base interactions energy: -392.836 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.032 local terms energy: -144.462380 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.533 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -588.648678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.761822 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.003 local terms energy: -162.161334 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.863 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -581.218833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.218833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519515 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.001 local terms energy: -158.884987 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -575.655748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047656 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.000 local terms energy: -164.468131 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -50.013 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -571.405676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635536 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -153.560191 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.366 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -559.663651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.663651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075303 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.007 local terms energy: -154.020065 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -551.860292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.860292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.840377 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.002 local terms energy: -156.249177 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -536.765009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623750 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.164 local terms energy: -142.281788 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -538.721008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.721008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207694 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.018 local terms energy: -129.948208 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -530.640181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.640181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.961228 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.000 local terms energy: -144.518279 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -519.437042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.672352 (E_RNA) where: Base-Base interactions energy: -378.504 where: short stacking energy: -144.178 Base-Backbone interact. energy: 0.981 local terms energy: -142.420915 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -583.953551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512702 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.000 local terms energy: -170.003951 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -572.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.364668 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.043 local terms energy: -167.392111 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -568.151247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.151247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806811 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.001 local terms energy: -155.957541 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -567.594141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.793046 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.711 local terms energy: -161.754970 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.837 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -561.301739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.026336 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -159.015 Base-Backbone interact. energy: 0.230 local terms energy: -151.882326 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -556.748385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258979 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.002 local terms energy: -150.538912 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -546.101369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.101369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.578066 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.002 local terms energy: -145.499508 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -534.621279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.754316 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.002 local terms energy: -150.764622 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -524.702391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.702391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.911668 (E_RNA) where: Base-Base interactions energy: -384.929 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.009 local terms energy: -139.973211 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -47.702 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -512.947477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.947477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.884528 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.170 local terms energy: -134.229286 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -590.423094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562577 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.000 local terms energy: -165.333735 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.962 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -575.366903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694101 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.001 local terms energy: -160.249113 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -570.785233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.785233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.071255 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.298 local terms energy: -162.119617 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -566.799392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048106 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.042 local terms energy: -155.612500 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -559.802870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064515 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.001 local terms energy: -148.683533 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -556.389087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658797 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.003 local terms energy: -152.547295 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.936 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -543.310889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472813 (E_RNA) where: Base-Base interactions energy: -391.906 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.584 local terms energy: -152.544730 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -540.059542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.059542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345764 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.006 local terms energy: -143.523445 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.634 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -518.352347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.352347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954896 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.042 local terms energy: -137.984720 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -522.350186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.973324 (E_RNA) where: Base-Base interactions energy: -390.401 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.047 local terms energy: -132.598934 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -582.511947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769252 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.001 local terms energy: -166.867577 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -582.887454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956496 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.041 local terms energy: -164.350980 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.436 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -571.819546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565743 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.201 local terms energy: -166.146395 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -563.497593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.497593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.813126 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.002 local terms energy: -159.163269 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.585 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -558.665679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013200 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.004 local terms energy: -147.314806 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -561.770857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.770857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035948 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.043 local terms energy: -160.720803 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -557.904055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259593 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.125 local terms energy: -151.493738 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.460 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: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -549.283419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.523001 (E_RNA) where: Base-Base interactions energy: -400.113 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.004 local terms energy: -149.405955 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.658 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: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -531.048270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.048270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326391 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.004 local terms energy: -129.263960 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -515.518074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151773 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.006 local terms energy: -135.169818 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -584.197482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362469 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.575 local terms energy: -165.901558 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -589.853219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205508 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.001 local terms energy: -167.134801 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -575.480815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736144 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.046 local terms energy: -155.717193 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -570.226013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.775223 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.001 local terms energy: -155.081462 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -553.737063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972809 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.001 local terms energy: -146.911604 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.883 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -550.196096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584907 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.316 local terms energy: -146.446699 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -549.713976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.351935 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.123 local terms energy: -151.428156 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -547.912054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600997 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.002 local terms energy: -139.736438 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -47.416 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -525.569418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.569418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.052038 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -150.144 Base-Backbone interact. energy: -1.090 local terms energy: -135.657686 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -531.007949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.384053 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.044 local terms energy: -148.819824 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -582.515032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727590 (E_RNA) where: Base-Base interactions energy: -420.660 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.066473 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -578.302244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.302244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034457 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.489 local terms energy: -157.995236 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -575.806179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954215 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.001 local terms energy: -156.104421 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -582.625369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.625369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940758 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.041 local terms energy: -160.357429 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -47.984 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: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -568.773703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574245 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.004 local terms energy: -156.621007 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -552.777162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190352 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.157 local terms energy: -149.340000 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -549.427314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.587144 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.017 local terms energy: -159.266707 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -525.651633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.651633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.239679 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -146.245 Base-Backbone interact. energy: 0.306 local terms energy: -134.212590 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -535.600709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.600709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429169 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.041 local terms energy: -141.319836 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -546.806543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.806543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435544 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.305 local terms energy: -146.493832 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -576.565848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.565848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780712 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.003 local terms energy: -156.570601 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -577.767172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208669 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.010 local terms energy: -163.363466 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.495 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -571.881966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.110500 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.007 local terms energy: -155.650675 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.766 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -573.264128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.264128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.314907 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.001 local terms energy: -163.724018 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -561.582901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310180 (E_RNA) where: Base-Base interactions energy: -411.087 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.002 local terms energy: -151.220999 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -548.101632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.101632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412685 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.084 local terms energy: -142.771951 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -543.936168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503245 (E_RNA) where: Base-Base interactions energy: -394.147 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.066 local terms energy: -150.289649 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -529.696395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.590053 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.027 local terms energy: -142.225984 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -521.991413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.360547 (E_RNA) where: Base-Base interactions energy: -387.805 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.079 local terms energy: -137.625919 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -535.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.211307 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.003 local terms energy: -156.086255 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.648 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: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -587.318163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521365 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.012 local terms energy: -165.531216 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -582.179632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357488 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.866325 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -568.255396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626916 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.086 local terms energy: -163.715141 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -560.525646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.525646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951894 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.002 local terms energy: -164.101266 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -554.957661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.957661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268703 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.123 local terms energy: -153.854488 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -551.846250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390924 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -140.524 Base-Backbone interact. energy: -0.213 local terms energy: -159.545484 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -541.492248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073408 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.002 local terms energy: -136.742838 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -536.800106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.800106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.486647 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.018 local terms energy: -142.797818 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -525.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.273310 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.014 local terms energy: -137.035084 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -510.738342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.738342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.541188 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.003 local terms energy: -135.249226 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.764 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -582.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214507 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.001 local terms energy: -164.409165 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -583.434639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434639 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.003 local terms energy: -160.191698 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.000000 Total energy: -567.874583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160822 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.003 local terms energy: -152.558421 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -565.332198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.332198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.565755 (E_RNA) where: Base-Base interactions energy: -406.321 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.000 local terms energy: -159.459681 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -567.619628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.619628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957697 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.002 local terms energy: -150.820136 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -51.501 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -553.861249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.861249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407309 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.065 local terms energy: -156.375434 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -538.885395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.421040 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.027 local terms energy: -138.108172 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -539.935358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.935358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405466 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.004 local terms energy: -143.126991 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -530.198887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.809164 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.002 local terms energy: -141.523558 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -524.053553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.053553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.813529 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -155.548 Base-Backbone interact. energy: 0.600 local terms energy: -127.468553 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -49.415 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -584.712743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853223 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.005 local terms energy: -157.816320 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.399 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -588.391612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784621 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.240 local terms energy: -166.909549 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -569.330499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045507 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.001 local terms energy: -149.436009 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -577.632036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901337 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.044 local terms energy: -163.198009 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -569.228261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.613955 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.000 local terms energy: -164.800869 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -556.771909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.771909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887438 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.006 local terms energy: -152.802654 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -543.300543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386241 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.077 local terms energy: -152.362630 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -535.984031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.984031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804374 (E_RNA) where: Base-Base interactions energy: -393.285 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.213 local terms energy: -143.306364 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -524.582541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.582541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.860353 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.005 local terms energy: -134.713986 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -534.247724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.247724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.538925 (E_RNA) where: Base-Base interactions energy: -389.411 where: short stacking energy: -145.749 Base-Backbone interact. energy: -0.043 local terms energy: -145.084990 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -46.188 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -594.162893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276194 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.005 local terms energy: -167.692330 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.075 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -565.080321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.080321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538050 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.011 local terms energy: -151.893472 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -52.075 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -577.299911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575200 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.002 local terms energy: -155.408203 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -562.249813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311686 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -156.809 Base-Backbone interact. energy: 2.784 local terms energy: -150.668676 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -562.983835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835677 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.001 local terms energy: -148.849268 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -546.575351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041865 (E_RNA) where: Base-Base interactions energy: -394.414 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.461 local terms energy: -152.803299 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -542.273068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.273068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017069 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.002 local terms energy: -141.845474 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -530.891804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.891804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.168771 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.047 local terms energy: -132.502423 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -46.770 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -525.132931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.132931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.563295 (E_RNA) where: Base-Base interactions energy: -384.402 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.001 local terms energy: -141.160903 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -490.442036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484173 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -134.568 Base-Backbone interact. energy: -0.003 local terms energy: -123.261459 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -585.572333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882577 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.003 local terms energy: -168.517812 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -579.037534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.037534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407699 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.123 local terms energy: -169.998741 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -566.841774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.187723 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.126 local terms energy: -159.651739 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -571.049213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.503488 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.001 local terms energy: -159.838736 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -554.258508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.258508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944130 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.298 local terms energy: -156.342427 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -548.002769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.002769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160319 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.018 local terms energy: -142.877274 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -543.293890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.293890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.666716 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.001 local terms energy: -159.142354 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -529.294922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.294922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.802331 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.052 local terms energy: -144.009026 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -522.604446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.604446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.305248 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.633 local terms energy: -147.746757 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -516.693150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.693150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.043211 (E_RNA) where: Base-Base interactions energy: -384.586 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.042 local terms energy: -132.414597 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -587.987926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177672 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.258 local terms energy: -161.744317 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.698 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: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -575.843517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179260 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.125 local terms energy: -159.592375 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -577.340660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708326 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.004 local terms energy: -160.682003 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -563.862211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375043 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.000 local terms energy: -159.771107 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.190 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -551.423997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.423997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613318 (E_RNA) where: Base-Base interactions energy: -396.054 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.575 local terms energy: -154.984530 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -48.861 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -546.468017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.828873 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.053 local terms energy: -144.817047 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -556.364712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521151 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.009 local terms energy: -149.833255 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.198 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -548.116214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.350942 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.000 local terms energy: -151.037187 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.669 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -520.597996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.347238 (E_RNA) where: Base-Base interactions energy: -384.307 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.003 local terms energy: -138.133083 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -519.504350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.110044 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.004 local terms energy: -145.437172 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -48.591 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: 469 Temperature: 0.900000 Total energy: -583.527775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.527775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806979 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.002 local terms energy: -162.947251 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.976 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: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -580.716478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199504 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.009 local terms energy: -162.494917 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -579.916338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346784 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.008 local terms energy: -164.068203 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -569.053434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.383815 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.003 local terms energy: -155.752626 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -559.255794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.255794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604175 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.575 local terms energy: -146.394534 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -546.301427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.301427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922628 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.001 local terms energy: -150.798875 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -546.010953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.389767 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.048 local terms energy: -143.855759 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -536.940934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.940934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168777 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.043 local terms energy: -144.526615 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -49.522 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: 469 Temperature: 1.300000 Total energy: -523.145265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.498506 (E_RNA) where: Base-Base interactions energy: -375.793 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.048 local terms energy: -147.657212 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -45.523 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -526.664448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.664448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.792923 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -151.575 Base-Backbone interact. energy: 4.178 local terms energy: -132.126305 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -582.725017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.725017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656749 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.575 local terms energy: -166.226443 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -573.677807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410419 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.006 local terms energy: -164.343350 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.455 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -567.265912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591399 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.538625 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -571.148749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881601 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.002 local terms energy: -153.640766 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -51.515 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -551.375331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639354 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.003 local terms energy: -149.487124 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -552.934421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091383 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.003 local terms energy: -147.521804 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -541.180759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.180759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.382781 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.044 local terms energy: -144.358216 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.261 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -530.841704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.841704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.355709 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.046 local terms energy: -137.544237 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -516.386632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.428540 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.161 local terms energy: -129.100648 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -517.114566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.114566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.733354 (E_RNA) where: Base-Base interactions energy: -374.088 where: short stacking energy: -150.702 Base-Backbone interact. energy: 1.233 local terms energy: -144.877820 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -588.562963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797974 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.002 local terms energy: -166.469253 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -575.576890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786075 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.281 local terms energy: -162.106467 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -569.860091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389074 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.110 local terms energy: -158.999599 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -557.447788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809740 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.002 local terms energy: -147.444355 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -566.804272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064816 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.003 local terms energy: -154.865474 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -557.968704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.968704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080464 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.024 local terms energy: -146.330998 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -48.790 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -543.384955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.384955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081807 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.001 local terms energy: -147.634381 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -531.428722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.428722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.780834 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.135 local terms energy: -134.370872 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -524.974635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.974635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.165408 (E_RNA) where: Base-Base interactions energy: -383.227 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.034 local terms energy: -143.796666 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -518.262080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694461 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -150.881 Base-Backbone interact. energy: 1.977 local terms energy: -139.062857 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -48.283 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: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -593.435086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.631076 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.002 local terms energy: -166.282823 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -584.278980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932990 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.003 local terms energy: -170.539369 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -565.139560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524489 (E_RNA) where: Base-Base interactions energy: -397.536 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.012 local terms energy: -167.976349 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.772 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: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -553.318732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813319 (E_RNA) where: Base-Base interactions energy: -405.519 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.003 local terms energy: -148.291239 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -555.943068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198722 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.004 local terms energy: -148.084924 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -552.044187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.044187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501722 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.015 local terms energy: -146.036089 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -531.081526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.081526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.355224 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.046 local terms energy: -147.280508 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -49.108 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -544.234725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.819794 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.042 local terms energy: -143.035163 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -520.382958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.382958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.145694 (E_RNA) where: Base-Base interactions energy: -386.442 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.024 local terms energy: -134.679508 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -523.275397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.275397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324116 (E_RNA) where: Base-Base interactions energy: -388.906 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.019 local terms energy: -137.335819 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -589.710515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862684 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.046 local terms energy: -173.665721 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -51.337 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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -576.159037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.385618 (E_RNA) where: Base-Base interactions energy: -408.932 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.001 local terms energy: -167.452968 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.506 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -578.332586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.332586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812306 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -155.708 Base-Backbone interact. energy: 0.108 local terms energy: -169.036988 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -557.311919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.311919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797884 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.002 local terms energy: -147.613988 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -561.437892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147871 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.002 local terms energy: -153.621312 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -533.584277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.584277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.715842 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.250 local terms energy: -133.314593 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -544.919340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.240505 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.005 local terms energy: -148.017354 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -526.251737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.251737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.215340 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.001 local terms energy: -138.696134 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.964 (S_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: 473 Temperature: 1.300000 Total energy: -522.772681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.570441 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.049 local terms energy: -145.359222 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -513.250055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.250055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.999285 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.005 local terms energy: -130.194556 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -590.940022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.157903 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.001 local terms energy: -163.974505 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -578.604352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786668 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.005 local terms energy: -157.418267 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -579.254164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618159 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.002 local terms energy: -166.638545 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -564.019233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.554896 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.027 local terms energy: -160.787717 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -563.291118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.291118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537797 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.000 local terms energy: -155.705160 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -48.533 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: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -538.173638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.173638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.038453 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -147.633 Base-Backbone interact. energy: 0.155 local terms energy: -144.076320 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -535.243843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.243843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.698936 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.001 local terms energy: -142.469341 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -46.043 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: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -555.159729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.159729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558414 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.005 local terms energy: -154.759442 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -51.060 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -528.776044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.211193 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.003 local terms energy: -137.154921 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -530.634489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.634489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300326 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.003 local terms energy: -148.144047 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -49.342 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -579.874629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070860 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.161372 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -581.767258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122677 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -157.048677 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -574.996222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.996222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498026 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.238 local terms energy: -160.357634 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -567.332040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647598 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.001 local terms energy: -158.977966 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.922 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: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -562.214876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031588 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.778 local terms energy: -160.235651 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -542.724897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.724897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.252222 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.619 local terms energy: -144.140479 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -529.135371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550222 (E_RNA) where: Base-Base interactions energy: -389.248 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.148 local terms energy: -140.153600 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -46.683 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -544.538119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.971377 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.003 local terms energy: -147.216386 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -524.809169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.809169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386694 (E_RNA) where: Base-Base interactions energy: -395.230 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.057 local terms energy: -130.124329 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -525.457239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976443 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -146.284 Base-Backbone interact. energy: -0.127 local terms energy: -145.034946 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -588.234279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457814 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.076 local terms energy: -163.165418 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.616 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: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -578.380682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584903 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.002 local terms energy: -163.408271 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -581.555119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392705 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.001 local terms energy: -165.506607 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -568.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.313981 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.007 local terms energy: -159.940345 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -564.482179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.482179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556346 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.242 local terms energy: -161.734527 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -51.860 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -541.209106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.209106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.481143 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.006 local terms energy: -140.940157 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -539.355809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.355809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710819 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.159 local terms energy: -140.310460 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -533.466964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.466964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.750424 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.002 local terms energy: -140.277701 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.525 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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -531.981241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.981241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.536182 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -151.633 Base-Backbone interact. energy: 0.123 local terms energy: -131.035231 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -521.870993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.870993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814717 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.004 local terms energy: -146.736484 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -580.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309374 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -164.630483 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -47.977 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -578.800321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101907 (E_RNA) where: Base-Base interactions energy: -425.329 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.596 local terms energy: -153.176152 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -570.633224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837885 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -157.808250 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -48.019 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -564.300682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664673 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.005 local terms energy: -160.062524 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -558.773398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.773398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431376 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.001 local terms energy: -156.787653 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -535.882013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.882013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062490 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.895 local terms energy: -147.577819 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -542.083884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.083884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.483193 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.046 local terms energy: -157.755576 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.072 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: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -529.507964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.507964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096971 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.003 local terms energy: -140.458342 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -537.435478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.435478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836172 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.003 local terms energy: -148.824537 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -539.400399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.897097 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.004 local terms energy: -142.531816 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -579.393550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.393550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.567761 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -164.782574 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -576.456105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.804073 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.565 local terms energy: -159.154106 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.934 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -567.191479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155252 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.002 local terms energy: -166.924182 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -568.129326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.376386 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.005 local terms energy: -158.028294 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.723 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -544.035642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.035642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.351262 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -154.065 Base-Backbone interact. energy: 0.550 local terms energy: -145.660748 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -47.810 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: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -561.486853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.486853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652932 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.003 local terms energy: -157.384027 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -538.139225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.139225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.639469 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.011 local terms energy: -145.329070 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -547.381071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.797026 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.578 local terms energy: -151.600374 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -538.941100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.941100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.075116 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.019 local terms energy: -137.542802 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -534.636032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.808400 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.033 local terms energy: -138.973918 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -48.768 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -587.491857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.765561 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.048 local terms energy: -168.113081 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -579.909756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.202933 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -158.369 Base-Backbone interact. energy: 0.219 local terms energy: -170.409399 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.043 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -567.436896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.436896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806145 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.158 local terms energy: -168.719108 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -557.389907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.389907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602972 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.007 local terms energy: -148.484332 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.978 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -540.187215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.187215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.821363 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.054 local terms energy: -144.536839 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -539.786663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.786663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.278777 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.192 local terms energy: -141.285173 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -544.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296488 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.001 local terms energy: -143.260041 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -540.143071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725008 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -152.952 Base-Backbone interact. energy: 1.023 local terms energy: -147.067815 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -531.924041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.924041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.686168 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.002 local terms energy: -138.331781 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -528.325480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.702042 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -156.018 Base-Backbone interact. energy: -1.077 local terms energy: -136.217101 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -580.771304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.112412 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.002 local terms energy: -159.530353 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -581.573447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968309 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.002 local terms energy: -166.751612 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.193 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -566.023902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.023902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497897 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.016 local terms energy: -161.250421 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -562.496892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.848651 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.239 local terms energy: -155.933062 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -536.108807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.108807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.387806 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -149.082 Base-Backbone interact. energy: 0.998 local terms energy: -146.252464 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -45.172 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -545.527194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610330 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.008 local terms energy: -141.313395 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.595 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -548.774353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.774353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269602 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.008 local terms energy: -144.470147 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -48.530 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -533.323103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.323103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.273931 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.001 local terms energy: -143.375108 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -542.758699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.258336 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.001 local terms energy: -159.674853 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.739 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -526.101572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.101572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.171472 (E_RNA) where: Base-Base interactions energy: -384.255 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.124 local terms energy: -141.791736 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.102 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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -591.679823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.679823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785298 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.000 local terms energy: -163.451525 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.298 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -580.358035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845303 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.002 local terms energy: -168.678275 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -581.585504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711265 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.007 local terms energy: -165.050060 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -51.663 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -551.820459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349073 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.045 local terms energy: -153.375412 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.949 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: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -556.704056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156900 (E_RNA) where: Base-Base interactions energy: -404.546 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.005 local terms energy: -152.605600 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -50.322 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -541.860604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.860604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788341 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -163.033 Base-Backbone interact. energy: 0.155 local terms energy: -139.249911 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -547.892764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.235765 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.046 local terms energy: -148.907341 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -47.993 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -542.721518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.337576 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.002 local terms energy: -151.131907 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -527.411514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.411514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.628940 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.079 local terms energy: -145.895863 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -46.487 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -529.098844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222668 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.403 local terms energy: -137.674578 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.198 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: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -580.868508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.546239 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.021 local terms energy: -162.999960 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.267 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -578.962377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.135753 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.001 local terms energy: -158.964506 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.469 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -566.758944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919010 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.002 local terms energy: -153.066351 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.520 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: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -561.159337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.481410 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.001 local terms energy: -158.503957 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -549.530271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734864 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.006 local terms energy: -147.295020 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -551.448937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.758572 (E_RNA) where: Base-Base interactions energy: -395.516 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.002 local terms energy: -156.513828 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -556.932557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.932557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428403 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.259 local terms energy: -154.883890 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -538.098789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691076 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -150.057 Base-Backbone interact. energy: 0.624 local terms energy: -152.615593 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -529.298822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.298822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330349 (E_RNA) where: Base-Base interactions energy: -376.386 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.001 local terms energy: -153.942926 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -518.511921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.511921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.494427 (E_RNA) where: Base-Base interactions energy: -392.162 where: short stacking energy: -148.433 Base-Backbone interact. energy: 0.083 local terms energy: -127.414961 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -582.488987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.609395 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.122 local terms energy: -155.162946 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -575.925612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.511602 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -156.102800 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -566.838476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012060 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.012 local terms energy: -145.882791 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -46.841 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -556.931266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031246 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.006 local terms energy: -146.581501 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -553.638900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459464 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.040 local terms energy: -159.456511 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -554.433226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.433226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653383 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.003 local terms energy: -142.414370 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -48.130 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -543.727490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217491 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.001 local terms energy: -137.589460 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -46.784 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -540.733746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.733746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.447432 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.156 local terms energy: -149.061514 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -540.361030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.361030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.737276 (E_RNA) where: Base-Base interactions energy: -405.573 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.124 local terms energy: -135.039681 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -46.373 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -522.490585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.537330 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.125 local terms energy: -140.451246 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -587.002638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195898 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.003 local terms energy: -163.913548 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -580.823876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054711 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.000 local terms energy: -163.077790 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -48.784 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: 484 Temperature: 1.000000 Total energy: -557.141786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.141786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436398 (E_RNA) where: Base-Base interactions energy: -395.925 where: short stacking energy: -148.491 Base-Backbone interact. energy: 1.725 local terms energy: -163.235479 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -562.483297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782958 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.003 local terms energy: -159.718180 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -556.375892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.375892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.085625 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.005 local terms energy: -150.213153 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -553.841503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.841503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.061865 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.046 local terms energy: -138.269544 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.723 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -551.476234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150107 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.005 local terms energy: -144.691585 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -541.501101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.501101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897949 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.255 local terms energy: -141.380894 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.983 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: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -532.581078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139230 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.003 local terms energy: -144.299369 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -530.490880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.490880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.067592 (E_RNA) where: Base-Base interactions energy: -380.373 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.010 local terms energy: -150.685067 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -573.922429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090050 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.158 local terms energy: -154.990578 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -581.797976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.797976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910417 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.297 local terms energy: -168.152348 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -558.071436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457282 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.005 local terms energy: -146.567762 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -556.511678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443367 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.002 local terms energy: -151.370469 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.470 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: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -555.654153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833886 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.002 local terms energy: -147.075002 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -49.611 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: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -552.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.415077 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.001 local terms energy: -152.539253 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -533.841398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378338 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.004 local terms energy: -143.460775 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -546.613601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.613601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047194 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.043 local terms energy: -150.776067 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -532.078947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.078947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.599773 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.001 local terms energy: -131.398372 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -517.028071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.028071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.656909 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.311 local terms energy: -134.673670 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -583.980561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.248976 (E_RNA) where: Base-Base interactions energy: -421.365 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.002 local terms energy: -162.881690 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -569.650963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148010 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.001 local terms energy: -153.180191 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -570.557944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.905574 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.043 local terms energy: -163.775558 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -562.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394705 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.006 local terms energy: -150.156229 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -51.487 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: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -557.423399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.423399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.164582 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.592 local terms energy: -153.017761 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -552.599840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.065353 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.006 local terms energy: -152.588375 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -48.578 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: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -537.217197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564643 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.002 local terms energy: -138.395207 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -525.027951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.027951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.139829 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.049 local terms energy: -142.635794 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 1.112 (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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -534.878991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.878991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.588391 (E_RNA) where: Base-Base interactions energy: -389.907 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.000 local terms energy: -145.925282 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -527.249738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.249738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.349088 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.241 local terms energy: -150.495047 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -592.856891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982049 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.002 local terms energy: -163.655268 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -574.112187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278033 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.001 local terms energy: -152.804011 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -572.614704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.874288 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.002 local terms energy: -150.923484 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.682 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: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -571.854402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.854402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975692 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.199 local terms energy: -150.900862 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -541.018310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.018310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.653608 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.004 local terms energy: -147.319126 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -549.241287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.241287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496820 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.018 local terms energy: -148.507235 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -540.815470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.815470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259267 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.005 local terms energy: -146.542379 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -547.134653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762811 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.006 local terms energy: -145.179668 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -526.438491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.438491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.517198 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.002 local terms energy: -146.122255 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -527.660770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.660770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844081 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.216 local terms energy: -130.643533 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 1.183 (S_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: 488 Temperature: 0.900000 Total energy: -588.319213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703837 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.007 local terms energy: -166.419605 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.867 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: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -581.728278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.728278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876672 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.123 local terms energy: -159.098118 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.265 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: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -570.262680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.262680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438474 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.005 local terms energy: -154.281477 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -563.151868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595186 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.122 local terms energy: -153.398180 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -560.128131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923930 (E_RNA) where: Base-Base interactions energy: -403.525 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.002 local terms energy: -157.397156 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -545.795950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.794295 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.003 local terms energy: -155.484140 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -554.151329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.151329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358256 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.292 local terms energy: -146.369577 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -50.169 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -540.815657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.815657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.149061 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.552 local terms energy: -146.643696 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -537.108811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.736946 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.003 local terms energy: -142.328884 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -507.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.822504 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.027 local terms energy: -113.642174 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -587.794139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884893 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.292 local terms energy: -162.762258 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.251 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -574.321119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448392 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.001 local terms energy: -164.571082 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -577.632493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889408 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.000 local terms energy: -159.175949 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.513 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -567.028922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513811 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.002 local terms energy: -162.162295 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -564.929192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.208849 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.042 local terms energy: -150.120259 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -555.679304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.679304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080884 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.001 local terms energy: -154.993498 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -537.872324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206442 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.002 local terms energy: -139.402196 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -543.654516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.654516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266922 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.613 local terms energy: -144.308540 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -530.182383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.182383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.071010 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.006 local terms energy: -149.752985 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -520.645238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.645238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.545351 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.019 local terms energy: -129.448683 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -587.257313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354608 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.124 local terms energy: -158.607730 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -581.310935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466331 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.412 local terms energy: -161.447346 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -571.962356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338192 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.015 local terms energy: -167.845092 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -565.902647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157129 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.000 local terms energy: -159.386198 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -560.522588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682614 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.000 local terms energy: -149.619540 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -557.724696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182731 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.001 local terms energy: -149.116678 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.671 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: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -547.016769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.016769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566523 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.176 local terms energy: -142.704584 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -534.312961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.838841 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.003 local terms energy: -135.532863 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -530.366713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731589 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.008 local terms energy: -145.203323 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -47.710 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: 490 Temperature: 1.350000 Total energy: -508.971570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.971570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034911 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.182 local terms energy: -142.580792 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -584.017630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187588 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.239 local terms energy: -168.606201 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -51.843 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: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -577.142768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333340 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.006 local terms energy: -159.349780 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -569.333582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703347 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.001 local terms energy: -154.968101 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -564.453094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073912 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.001 local terms energy: -157.464588 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -560.580480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730205 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.289 local terms energy: -150.285009 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -552.309622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.309622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196405 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.002 local terms energy: -150.058919 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -548.037114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420720 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.039 local terms energy: -149.541415 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.064 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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -546.658651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500652 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.010 local terms energy: -152.600528 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.920 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -524.816030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.816030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670432 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.002 local terms energy: -141.448594 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -530.747585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.641079 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -153.685 Base-Backbone interact. energy: -1.280 local terms energy: -145.334194 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -585.945486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235801 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.001 local terms energy: -170.250771 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -575.504113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962097 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.006 local terms energy: -166.678258 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.648 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: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -573.475250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945265 (E_RNA) where: Base-Base interactions energy: -415.577 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.000 local terms energy: -158.368067 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -558.674311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.674311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875999 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.003 local terms energy: -140.605931 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -48.013 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -550.894922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.151896 (E_RNA) where: Base-Base interactions energy: -393.987 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.002 local terms energy: -157.163195 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -541.806566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687287 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.293 local terms energy: -150.764881 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -559.836174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.541436 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.093 local terms energy: -152.968477 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -545.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862008 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -150.824 Base-Backbone interact. energy: 2.239 local terms energy: -144.093259 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -47.841 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: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -529.469192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846079 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.041 local terms energy: -140.283012 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -48.560 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: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -517.057261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.057261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.782519 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -143.626 Base-Backbone interact. energy: 0.326 local terms energy: -140.000100 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -583.854803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.423434 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.001 local terms energy: -168.961644 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -574.953628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161689 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.000 local terms energy: -155.841663 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -47.333 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: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -572.392731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584221 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.005 local terms energy: -159.751909 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -49.513 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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -562.610062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807622 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.025 local terms energy: -149.398178 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -564.447934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552125 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.000 local terms energy: -156.649785 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -559.872119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.872119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288926 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.007 local terms energy: -155.589707 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -48.116 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: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -537.391966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.391966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814334 (E_RNA) where: Base-Base interactions energy: -400.425 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.241 local terms energy: -137.306513 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -544.496796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789123 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.031 local terms energy: -145.174705 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -538.123541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.223070 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.019 local terms energy: -144.918230 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -47.541 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -510.000296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837692 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.010 local terms energy: -136.343262 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -581.686162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153508 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.239 local terms energy: -166.482175 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -575.894990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.894990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395130 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.001 local terms energy: -164.019518 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -575.251742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358157 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.041 local terms energy: -158.583093 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.788 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: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -564.825228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935348 (E_RNA) where: Base-Base interactions energy: -406.645 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.001 local terms energy: -158.289346 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -47.095 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -559.089641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585858 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.007 local terms energy: -156.282470 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -553.488003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670064 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.001 local terms energy: -151.187438 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.556 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: 494 Temperature: 1.200000 Total energy: -546.791553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.791553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.534293 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.004 local terms energy: -149.225515 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -536.331039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.331039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.591268 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.085 local terms energy: -159.716190 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -46.090 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: 494 Temperature: 1.300000 Total energy: -529.526004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.526004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.207658 (E_RNA) where: Base-Base interactions energy: -381.504 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.062 local terms energy: -148.641474 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.696 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: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -502.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.419995 (E_RNA) where: Base-Base interactions energy: -380.146 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.007 local terms energy: -123.266606 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -580.740712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083307 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.004 local terms energy: -164.468593 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -581.720532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269866 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.002 local terms energy: -164.370533 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -567.504825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988156 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.218 local terms energy: -157.406765 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -561.327137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.327137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667832 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.124 local terms energy: -149.065228 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.023 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: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -567.202239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604866 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.008 local terms energy: -152.549815 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.300 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -556.032602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740424 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.003 local terms energy: -153.569762 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -541.246264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.598674 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.002 local terms energy: -142.622270 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -47.273 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -539.469468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.734286 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.290 local terms energy: -136.468415 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -46.364 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: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -519.671291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.671291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.207524 (E_RNA) where: Base-Base interactions energy: -376.879 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.004 local terms energy: -143.325397 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -518.946962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.946962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541197 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.002 local terms energy: -130.004379 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -586.116931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249971 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.417 local terms energy: -160.220990 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -575.524701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.524701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723504 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.030 local terms energy: -154.290626 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.899 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: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -585.539766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.764485 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.122 local terms energy: -162.850873 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.536 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -560.158022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.158022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353182 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.002 local terms energy: -155.215549 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.886 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: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -563.289069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603676 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.001 local terms energy: -158.520303 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -550.252468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.252468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.444063 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.281 local terms energy: -145.901387 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -528.257257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.257257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748479 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.003 local terms energy: -130.058328 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -45.680 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: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -545.263998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.263998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665551 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.007 local terms energy: -135.506307 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -521.077599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.317599 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.215 local terms energy: -132.193499 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -42.830 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: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -510.093390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.569092 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.002 local terms energy: -121.492982 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -584.653630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.653630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857335 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.003 local terms energy: -166.743778 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -583.546182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.114223 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.002 local terms energy: -167.221047 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -578.467581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697070 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.001 local terms energy: -160.542036 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.723 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: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -564.127623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.127623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400461 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.000 local terms energy: -156.438216 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -559.303363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.303363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479658 (E_RNA) where: Base-Base interactions energy: -402.297 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.004 local terms energy: -157.178112 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -52.103 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: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -558.588992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109235 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.043 local terms energy: -159.882419 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -524.261480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.261480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.121652 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.020 local terms energy: -134.326115 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -543.388517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.890100 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.001 local terms energy: -147.923297 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -517.871858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.871858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.671212 (E_RNA) where: Base-Base interactions energy: -383.304 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.176 local terms energy: -135.226356 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -522.990323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.990323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.073136 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.041 local terms energy: -133.628484 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -47.575 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: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -584.549399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642029 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.000 local terms energy: -159.155214 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.650 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -577.518483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680819 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.002 local terms energy: -154.917282 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.069 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -575.109653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.109653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261757 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.001 local terms energy: -158.865733 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -559.082063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.082063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565163 (E_RNA) where: Base-Base interactions energy: -403.026 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.023 local terms energy: -156.516169 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -550.898180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.307706 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.000 local terms energy: -153.527535 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -563.609434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.609434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939805 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.004 local terms energy: -145.077115 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -548.195196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.195196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907158 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.002 local terms energy: -152.698094 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -524.259199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.595327 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.002 local terms energy: -144.762248 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -46.793 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: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -529.860591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.860591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690291 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.003 local terms energy: -152.162235 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -46.758 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: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -521.964208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.964208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.630035 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.002 local terms energy: -134.813402 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.015 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: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -580.950180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076650 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.140 local terms energy: -165.020389 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.902 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: 499 Temperature: 0.950000 Total energy: -588.493539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.493539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968631 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.168 local terms energy: -173.353923 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -567.992351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447981 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.001 local terms energy: -150.233836 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -570.117523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507420 (E_RNA) where: Base-Base interactions energy: -410.606 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.084 local terms energy: -159.817579 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.477 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: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -544.950552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902359 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.005 local terms energy: -150.048175 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -543.213754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.213754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460198 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.002 local terms energy: -140.843135 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.856 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: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -560.378934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.378934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819753 (E_RNA) where: Base-Base interactions energy: -407.787 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.414 local terms energy: -152.618469 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -542.157636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161151 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.003 local terms energy: -148.758923 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -528.799213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.799213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.244782 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.182 local terms energy: -137.168464 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -45.749 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: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -517.841154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.841154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.637695 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.007 local terms energy: -121.788701 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -583.434144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.701435 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.002 local terms energy: -163.018012 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -573.042034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100162 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.607 local terms energy: -163.286409 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.892 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -578.629478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919552 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.000 local terms energy: -168.796942 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -560.840174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062720 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.034 local terms energy: -152.092095 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.990 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: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -544.854330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.854330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.668748 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.033 local terms energy: -142.297770 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -544.552382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.552382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.513208 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.001 local terms energy: -144.900455 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -548.923098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088723 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.001 local terms energy: -144.720042 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -540.546450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.546450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059611 (E_RNA) where: Base-Base interactions energy: -391.118 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.000 local terms energy: -150.370222 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -530.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608925 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.009 local terms energy: -141.229281 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -45.357 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: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -516.368384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.368384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719300 (E_RNA) where: Base-Base interactions energy: -391.765 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.005 local terms energy: -124.948840 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -46.313 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: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -577.466707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.466707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814793 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.165 local terms energy: -162.029639 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -583.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.550682 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.442 local terms energy: -161.865656 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -571.844354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.844354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.136027 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.001 local terms energy: -155.881595 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -564.407630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948546 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.006 local terms energy: -146.637128 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -546.639252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831845 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.336 local terms energy: -148.539998 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -558.266744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644294 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.000 local terms energy: -151.282587 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -545.380392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.584648 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -150.061 Base-Backbone interact. energy: 0.433 local terms energy: -143.088184 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -48.908 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: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -541.816573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.816573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380909 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.002 local terms energy: -141.724657 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -530.181423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.181423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.487483 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.676 local terms energy: -148.800412 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -524.696956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.830778 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.578 local terms energy: -128.780351 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -48.113 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14740739 moves confirmed later: 14939554 all moves confirmed: 29680293 percent of confirmed moves: 3.710037 current total energy: -541.146885 recalc. total energy: -541.146885 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14446861 moves confirmed later: 14642633 all moves confirmed: 29089494 percent of confirmed moves: 3.636187 current total energy: -541.259946 recalc. total energy: -541.259946 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14315331 moves confirmed later: 14505275 all moves confirmed: 28820606 percent of confirmed moves: 3.602576 current total energy: -545.856079 recalc. total energy: -545.856079 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14426984 moves confirmed later: 14621894 all moves confirmed: 29048878 percent of confirmed moves: 3.631110 current total energy: -521.394525 recalc. total energy: -521.394525 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14524991 moves confirmed later: 14715036 all moves confirmed: 29240027 percent of confirmed moves: 3.655003 current total energy: -517.180664 recalc. total energy: -517.180664 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14691403 moves confirmed later: 14892164 all moves confirmed: 29583567 percent of confirmed moves: 3.697946 current total energy: -518.613683 recalc. total energy: -518.613683 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14811425 moves confirmed later: 15014250 all moves confirmed: 29825675 percent of confirmed moves: 3.728209 current total energy: -526.101604 recalc. total energy: -526.101604 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 18553586 moves confirmed later: 18825909 all moves confirmed: 37379495 percent of confirmed moves: 4.672437 current total energy: -507.853959 recalc. total energy: -507.853959 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15127510 moves confirmed later: 15336197 all moves confirmed: 30463707 percent of confirmed moves: 3.807963 current total energy: -461.650672 recalc. total energy: -461.650672 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14458956 moves confirmed later: 14651398 all moves confirmed: 29110354 percent of confirmed moves: 3.638794 current total energy: -447.521124 recalc. total energy: -447.521124 out arg RESULTS//1/H109-69291927_01 Time of doing 8000000 iterations: 5837.722 seconds