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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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/H32-049b8a0d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H32-049b8a0d/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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -413.446828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.446828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.094711 (E_RNA) where: Base-Base interactions energy: -290.990 where: short stacking energy: -101.168 Base-Backbone interact. energy: -0.118 local terms energy: -128.986257 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -410.638252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.638252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.413705 (E_RNA) where: Base-Base interactions energy: -293.522 where: short stacking energy: -98.546 Base-Backbone interact. energy: -0.825 local terms energy: -124.302116 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -432.971559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.971559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.404959 (E_RNA) where: Base-Base interactions energy: -324.953 where: short stacking energy: -111.678 Base-Backbone interact. energy: 0.552 local terms energy: -117.245074 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -422.949675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.949675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.845426 (E_RNA) where: Base-Base interactions energy: -312.604 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.560 local terms energy: -115.680923 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -377.780847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.780847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.271105 (E_RNA) where: Base-Base interactions energy: -280.069 where: short stacking energy: -104.767 Base-Backbone interact. energy: -1.159 local terms energy: -114.043427 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 17.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -359.261511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.261511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621511 (E_RNA) where: Base-Base interactions energy: -272.562 where: short stacking energy: -100.604 Base-Backbone interact. energy: -0.114 local terms energy: -98.945773 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -450.054789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.054789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.754589 (E_RNA) where: Base-Base interactions energy: -330.238 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.304 local terms energy: -130.212818 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 10.700 (S_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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -410.224435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.224435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.377944 (E_RNA) where: Base-Base interactions energy: -302.103 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.843 local terms energy: -117.432072 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -398.319928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.319928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.735936 (E_RNA) where: Base-Base interactions energy: -289.148 where: short stacking energy: -110.905 Base-Backbone interact. energy: -0.530 local terms energy: -116.058708 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -357.721553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.721553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366389 (E_RNA) where: Base-Base interactions energy: -266.010 where: short stacking energy: -98.962 Base-Backbone interact. energy: -0.811 local terms energy: -98.545609 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -471.188968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.770323 (E_RNA) where: Base-Base interactions energy: -342.965 where: short stacking energy: -130.638 Base-Backbone interact. energy: 0.801 local terms energy: -134.606529 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -462.340195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.340195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.049532 (E_RNA) where: Base-Base interactions energy: -338.392 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.304 local terms energy: -129.353118 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -455.133091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.133091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.424816 (E_RNA) where: Base-Base interactions energy: -323.390 where: short stacking energy: -113.346 Base-Backbone interact. energy: -0.553 local terms energy: -136.481562 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -32.854 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -405.746106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.746106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.387716 (E_RNA) where: Base-Base interactions energy: -302.751 where: short stacking energy: -108.207 Base-Backbone interact. energy: 0.793 local terms energy: -112.429997 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 8.642 (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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -422.913889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.913889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.996392 (E_RNA) where: Base-Base interactions energy: -310.267 where: short stacking energy: -113.726 Base-Backbone interact. energy: 1.383 local terms energy: -121.476166 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -376.503508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.503508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.107987 (E_RNA) where: Base-Base interactions energy: -271.137 where: short stacking energy: -103.777 Base-Backbone interact. energy: 1.051 local terms energy: -115.022169 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 8.604 (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: 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -466.533117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.606895 (E_RNA) where: Base-Base interactions energy: -331.819 where: short stacking energy: -114.132 Base-Backbone interact. energy: 0.183 local terms energy: -141.146502 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -473.479070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.479070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631301 (E_RNA) where: Base-Base interactions energy: -352.525 where: short stacking energy: -124.309 Base-Backbone interact. energy: -1.139 local terms energy: -124.967539 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -473.817508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.965758 (E_RNA) where: Base-Base interactions energy: -348.154 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.728 local terms energy: -133.083864 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -453.213783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.213783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.703305 (E_RNA) where: Base-Base interactions energy: -332.364 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.014 local terms energy: -132.238694 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -423.916565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.916565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.435162 (E_RNA) where: Base-Base interactions energy: -309.395 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.835 local terms energy: -116.205654 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -385.373485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.373485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.311364 (E_RNA) where: Base-Base interactions energy: -278.655 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.057 local terms energy: -120.089827 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -480.559970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.559970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.464496 (E_RNA) where: Base-Base interactions energy: -346.710 where: short stacking energy: -130.133 Base-Backbone interact. energy: 0.499 local terms energy: -138.253329 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -484.261852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.261852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.478175 (E_RNA) where: Base-Base interactions energy: -364.389 where: short stacking energy: -134.156 Base-Backbone interact. energy: -0.400 local terms energy: -125.689412 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -471.592035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.435744 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -124.645 Base-Backbone interact. energy: -0.056 local terms energy: -111.049540 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -463.573388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.573388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.948068 (E_RNA) where: Base-Base interactions energy: -335.810 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.020 local terms energy: -134.907764 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -392.054450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.054450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.920048 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -101.631 Base-Backbone interact. energy: -1.200 local terms energy: -105.797530 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -376.548540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.548540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.406003 (E_RNA) where: Base-Base interactions energy: -275.758 where: short stacking energy: -106.353 Base-Backbone interact. energy: -1.843 local terms energy: -107.804608 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 8.857 (S_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: 10 Temperature: 1.300000 Total energy: -386.096615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.096615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.926405 (E_RNA) where: Base-Base interactions energy: -293.895 where: short stacking energy: -109.420 Base-Backbone interact. energy: 0.140 local terms energy: -100.171685 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 7.830 (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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -349.999377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.999377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.051788 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.509 local terms energy: -95.121527 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -503.729843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.729843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.679674 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.040 local terms energy: -132.579381 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -478.345113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.345113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.729643 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -137.103 Base-Backbone interact. energy: 0.985 local terms energy: -124.920687 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 3.385 (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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -477.515054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.515054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.502230 (E_RNA) where: Base-Base interactions energy: -337.981 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.069 local terms energy: -146.451917 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -471.917007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.917007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.734121 (E_RNA) where: Base-Base interactions energy: -350.772 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.129 local terms energy: -123.833632 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -424.684161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.684161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.723953 (E_RNA) where: Base-Base interactions energy: -309.642 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.107 local terms energy: -122.974784 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 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: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -393.518036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.518036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.995030 (E_RNA) where: Base-Base interactions energy: -287.862 where: short stacking energy: -112.557 Base-Backbone interact. energy: 1.738 local terms energy: -117.871290 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -370.152859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.152859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.328284 (E_RNA) where: Base-Base interactions energy: -278.543 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.620 local terms energy: -104.153458 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -384.450437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.450437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.358899 (E_RNA) where: Base-Base interactions energy: -289.941 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.339 local terms energy: -108.963801 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -517.003515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.003515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.010093 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.310 local terms energy: -138.322692 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -31.436 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: 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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -490.038601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.038601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.682763 (E_RNA) where: Base-Base interactions energy: -351.460 where: short stacking energy: -133.952 Base-Backbone interact. energy: -0.034 local terms energy: -147.188373 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -475.481064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.481064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.090669 (E_RNA) where: Base-Base interactions energy: -349.230 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.058 local terms energy: -131.802692 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -475.043758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.212507 (E_RNA) where: Base-Base interactions energy: -359.124 where: short stacking energy: -134.984 Base-Backbone interact. energy: 1.639 local terms energy: -121.727092 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -430.114651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.114651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.085429 (E_RNA) where: Base-Base interactions energy: -312.100 where: short stacking energy: -102.614 Base-Backbone interact. energy: -0.237 local terms energy: -121.748615 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -408.808331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.808331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.237854 (E_RNA) where: Base-Base interactions energy: -313.108 where: short stacking energy: -109.701 Base-Backbone interact. energy: -0.921 local terms energy: -105.208816 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -408.475330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.475330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.383415 (E_RNA) where: Base-Base interactions energy: -306.068 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.214 local terms energy: -110.101399 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -373.395488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.395488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.862231 (E_RNA) where: Base-Base interactions energy: -285.246 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.296 local terms energy: -100.320521 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -521.549744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.549744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.963193 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.339 local terms energy: -148.725864 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -509.709804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.936004 (E_RNA) where: Base-Base interactions energy: -363.617 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.002 local terms energy: -151.317823 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -485.203598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.203598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.213321 (E_RNA) where: Base-Base interactions energy: -351.611 where: short stacking energy: -124.722 Base-Backbone interact. energy: -0.044 local terms energy: -136.558300 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -476.917098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.917098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.585416 (E_RNA) where: Base-Base interactions energy: -354.999 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.566 local terms energy: -126.020280 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -477.236885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.236885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741046 (E_RNA) where: Base-Base interactions energy: -344.292 where: short stacking energy: -129.226 Base-Backbone interact. energy: 0.091 local terms energy: -139.539735 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -437.329492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.292416 (E_RNA) where: Base-Base interactions energy: -319.644 where: short stacking energy: -121.816 Base-Backbone interact. energy: 1.317 local terms energy: -122.964449 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -431.828732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.828732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.117335 (E_RNA) where: Base-Base interactions energy: -318.743 where: short stacking energy: -125.702 Base-Backbone interact. energy: -0.322 local terms energy: -117.052707 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -393.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.019565 (E_RNA) where: Base-Base interactions energy: -296.688 where: short stacking energy: -99.863 Base-Backbone interact. energy: 0.552 local terms energy: -103.884050 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -25.505 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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -378.583704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.583704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.570008 (E_RNA) where: Base-Base interactions energy: -261.270 where: short stacking energy: -97.073 Base-Backbone interact. energy: -0.125 local terms energy: -125.217373 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -521.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087407 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.393 local terms energy: -138.362157 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -519.630996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.630996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.173217 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.726 local terms energy: -134.880860 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -36.671 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -493.272593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.272593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.841021 (E_RNA) where: Base-Base interactions energy: -353.048 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.071 local terms energy: -140.721986 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -492.786973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.786973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.488123 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -133.047 Base-Backbone interact. energy: 3.324 local terms energy: -140.188394 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -491.461627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.461627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.120602 (E_RNA) where: Base-Base interactions energy: -377.113 where: short stacking energy: -136.382 Base-Backbone interact. energy: 1.066 local terms energy: -117.073704 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -475.981649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.981649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.294525 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -131.507 Base-Backbone interact. energy: 0.500 local terms energy: -128.889658 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -414.189361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.189361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.640685 (E_RNA) where: Base-Base interactions energy: -309.450 where: short stacking energy: -112.183 Base-Backbone interact. energy: -0.143 local terms energy: -116.047315 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -386.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.481273 (E_RNA) where: Base-Base interactions energy: -282.870 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.203 local terms energy: -113.141999 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -406.496297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.496297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.565893 (E_RNA) where: Base-Base interactions energy: -299.871 where: short stacking energy: -103.247 Base-Backbone interact. energy: -1.210 local terms energy: -111.484842 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -545.526323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.993581 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.869 local terms energy: -155.450972 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -42.601 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -508.808695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.808695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.123453 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.567 local terms energy: -136.134760 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -487.089729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.089729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.119746 (E_RNA) where: Base-Base interactions energy: -350.910 where: short stacking energy: -126.783 Base-Backbone interact. energy: 2.610 local terms energy: -140.819654 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -493.671307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.731400 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -136.944 Base-Backbone interact. energy: -0.235 local terms energy: -137.819954 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -485.206563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092586 (E_RNA) where: Base-Base interactions energy: -343.501 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.113 local terms energy: -146.609343 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -474.454744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.454744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.179979 (E_RNA) where: Base-Base interactions energy: -350.402 where: short stacking energy: -129.602 Base-Backbone interact. energy: 0.532 local terms energy: -125.309979 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -41.271 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -517.653028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.463312 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.013 local terms energy: -140.062322 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -43.681 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: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -395.881954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.881954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.560242 (E_RNA) where: Base-Base interactions energy: -290.735 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.240 local terms energy: -109.834274 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -450.070481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.070481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.295576 (E_RNA) where: Base-Base interactions energy: -339.127 where: short stacking energy: -128.511 Base-Backbone interact. energy: -0.073 local terms energy: -117.095247 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -410.834003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.834003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.415483 (E_RNA) where: Base-Base interactions energy: -315.435 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.654 local terms energy: -104.325803 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 9.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -543.795090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.795090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.034243 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.159 local terms energy: -139.913134 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -42.089 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: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -534.476792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.476792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.623535 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.119 local terms energy: -141.836121 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -41.682 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -522.888084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733776 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.377 local terms energy: -140.945550 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -488.524799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.524799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.366810 (E_RNA) where: Base-Base interactions energy: -348.859 where: short stacking energy: -128.057 Base-Backbone interact. energy: 0.207 local terms energy: -140.714814 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -487.439515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.439515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.581242 (E_RNA) where: Base-Base interactions energy: -361.059 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.211 local terms energy: -128.771800 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -492.202376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.202376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.971511 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.659 local terms energy: -135.270719 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -528.757548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.757548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.446891 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.100 local terms energy: -141.176117 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -407.729949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.729949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.280258 (E_RNA) where: Base-Base interactions energy: -298.019 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.124 local terms energy: -119.137551 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 9.550 (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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -458.352144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.352144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.871546 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.224 local terms energy: -118.803983 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -34.777 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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -407.987784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.987784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.011485 (E_RNA) where: Base-Base interactions energy: -326.819 where: short stacking energy: -114.710 Base-Backbone interact. energy: 4.680 local terms energy: -97.873066 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -545.505729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807596 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.202 local terms energy: -159.558521 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -553.727369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.996276 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.122 local terms energy: -151.398667 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -509.864505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.864505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.012661 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.855 local terms energy: -141.478137 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -493.632735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.632735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998449 (E_RNA) where: Base-Base interactions energy: -356.058 where: short stacking energy: -126.423 Base-Backbone interact. energy: -0.018 local terms energy: -139.693117 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -471.753515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.753515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.032716 (E_RNA) where: Base-Base interactions energy: -343.520 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.043 local terms energy: -130.470552 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -33.082 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -542.623512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.623512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.912075 (E_RNA) where: Base-Base interactions energy: -397.848 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.008 local terms energy: -145.055533 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -492.381133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.381133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819400 (E_RNA) where: Base-Base interactions energy: -356.933 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.839 local terms energy: -138.047018 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 3.438 (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: 17 Temperature: 1.250000 Total energy: -463.035461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.035461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039061 (E_RNA) where: Base-Base interactions energy: -337.339 where: short stacking energy: -130.070 Base-Backbone interact. energy: -0.015 local terms energy: -128.685295 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -412.820758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.820758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.950425 (E_RNA) where: Base-Base interactions energy: -300.628 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.533 local terms energy: -120.789282 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -385.356669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.356669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.933820 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.280 local terms energy: -91.274072 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 12.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -577.638875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123095 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.002 local terms energy: -158.639343 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.593 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -538.185171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.065427 (E_RNA) where: Base-Base interactions energy: -384.822 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.911 local terms energy: -156.332425 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -500.810924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.810924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.906408 (E_RNA) where: Base-Base interactions energy: -370.355 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.105 local terms energy: -134.153449 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -499.430391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.430391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.835263 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.220 local terms energy: -134.061526 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -559.027108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.027108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.419718 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.001 local terms energy: -149.576970 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.857 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -449.890292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.890292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233709 (E_RNA) where: Base-Base interactions energy: -323.180 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.006 local terms energy: -132.263944 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -498.824993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.824993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.173283 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.038 local terms energy: -131.133998 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -470.154006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.154006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.416255 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.854 local terms energy: -137.393705 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -392.062568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.062568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.180266 (E_RNA) where: Base-Base interactions energy: -303.478 where: short stacking energy: -103.630 Base-Backbone interact. energy: 1.552 local terms energy: -98.254102 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -437.333724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.333724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.901554 (E_RNA) where: Base-Base interactions energy: -316.397 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.234 local terms energy: -127.271072 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -587.407663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.407663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860160 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.166 local terms energy: -170.128870 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -555.991061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.991061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214634 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.488 local terms energy: -156.729479 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -509.483713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.483713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385542 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.039 local terms energy: -141.154447 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -560.060896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.807386 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.059 local terms energy: -154.971174 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.207 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: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -479.635519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.635519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.010505 (E_RNA) where: Base-Base interactions energy: -353.379 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.299 local terms energy: -131.332193 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -488.198620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534200 (E_RNA) where: Base-Base interactions energy: -354.090 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.045 local terms energy: -138.399002 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -462.022756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.022756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.653929 (E_RNA) where: Base-Base interactions energy: -322.052 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.418 local terms energy: -142.184298 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -490.681266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.681266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.712613 (E_RNA) where: Base-Base interactions energy: -365.965 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.102 local terms energy: -130.644828 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -420.704838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.704838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.328181 (E_RNA) where: Base-Base interactions energy: -310.125 where: short stacking energy: -106.539 Base-Backbone interact. energy: -1.416 local terms energy: -115.786593 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -451.190332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.190332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.936307 (E_RNA) where: Base-Base interactions energy: -333.073 where: short stacking energy: -122.270 Base-Backbone interact. energy: 0.480 local terms energy: -124.343105 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -579.930906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249412 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.001 local terms energy: -157.879967 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -578.103787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145160 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.295 local terms energy: -161.125399 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -574.336361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767015 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.289 local terms energy: -162.592021 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.358 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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -495.417935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.417935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.324701 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.327 local terms energy: -137.799028 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -504.980157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.980157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185579 (E_RNA) where: Base-Base interactions energy: -367.360 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.030 local terms energy: -143.796085 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -481.138355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.482638 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.215 local terms energy: -124.064797 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 8.344 (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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -488.750892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.750892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.909105 (E_RNA) where: Base-Base interactions energy: -372.552 where: short stacking energy: -137.015 Base-Backbone interact. energy: -0.160 local terms energy: -123.196621 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -459.169537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.169537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.412591 (E_RNA) where: Base-Base interactions energy: -339.005 where: short stacking energy: -126.441 Base-Backbone interact. energy: 0.781 local terms energy: -122.188436 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -462.207798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.207798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.577864 (E_RNA) where: Base-Base interactions energy: -343.019 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.707 local terms energy: -128.852380 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -382.109915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.109915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.909509 (E_RNA) where: Base-Base interactions energy: -281.007 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.156 local terms energy: -106.746274 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -585.917145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.604957 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.009 local terms energy: -164.959645 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -584.211427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523833 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.000 local terms energy: -168.244531 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -47.826 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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -571.975481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168329 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.004 local terms energy: -159.867278 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.463 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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -496.905127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.905127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.406417 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -138.922 Base-Backbone interact. energy: 0.273 local terms energy: -129.442821 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -508.939632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.939632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.056257 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -140.106 Base-Backbone interact. energy: 0.260 local terms energy: -135.194803 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -475.431117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.758646 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.130 local terms energy: -127.817512 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 4.328 (S_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: 21 Temperature: 1.200000 Total energy: -486.267540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.267540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.368053 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.111 local terms energy: -128.005678 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -440.124060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.124060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.742598 (E_RNA) where: Base-Base interactions energy: -324.736 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.629 local terms energy: -124.376697 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -457.661503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.661503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.007222 (E_RNA) where: Base-Base interactions energy: -340.250 where: short stacking energy: -128.499 Base-Backbone interact. energy: 1.584 local terms energy: -121.341510 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -35.368 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -370.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.009697 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -102.770 Base-Backbone interact. energy: -0.175 local terms energy: -106.515497 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -589.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570818 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.004 local terms energy: -167.588702 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -580.625249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.625249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083394 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.001 local terms energy: -168.675059 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.366 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -574.783178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.783178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417069 (E_RNA) where: Base-Base interactions energy: -410.874 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.002 local terms energy: -164.541588 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.200 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -498.796054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.796054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.977406 (E_RNA) where: Base-Base interactions energy: -363.238 where: short stacking energy: -141.509 Base-Backbone interact. energy: 0.122 local terms energy: -138.862231 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -489.057734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.057734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.349174 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -131.262 Base-Backbone interact. energy: -1.534 local terms energy: -135.258592 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -475.805117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.805117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.691222 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -133.124 Base-Backbone interact. energy: -0.291 local terms energy: -124.205306 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -430.823866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.823866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.824541 (E_RNA) where: Base-Base interactions energy: -313.982 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.552 local terms energy: -123.281793 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -474.612079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.612079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.475791 (E_RNA) where: Base-Base interactions energy: -338.700 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.118 local terms energy: -137.657897 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -447.555284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.555284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.544896 (E_RNA) where: Base-Base interactions energy: -337.318 where: short stacking energy: -128.555 Base-Backbone interact. energy: 1.696 local terms energy: -121.923288 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 9.990 (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: 22 Temperature: 1.350000 Total energy: -365.501132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.501132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.025263 (E_RNA) where: Base-Base interactions energy: -272.828 where: short stacking energy: -98.979 Base-Backbone interact. energy: 1.548 local terms energy: -100.253281 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -591.472603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693031 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.126 local terms energy: -164.452340 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.553 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -572.066201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.066201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.274222 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.041 local terms energy: -155.288152 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -47.617 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -576.053783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088144 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.001 local terms energy: -154.312373 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -490.205364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.205364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.305925 (E_RNA) where: Base-Base interactions energy: -355.182 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.118 local terms energy: -139.005289 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -480.151581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.151581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.079247 (E_RNA) where: Base-Base interactions energy: -353.940 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.212 local terms energy: -127.926979 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -477.669916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.669916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.071362 (E_RNA) where: Base-Base interactions energy: -347.698 where: short stacking energy: -135.218 Base-Backbone interact. energy: 1.357 local terms energy: -138.730825 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -446.059197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.059197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.766551 (E_RNA) where: Base-Base interactions energy: -346.660 where: short stacking energy: -124.489 Base-Backbone interact. energy: -0.730 local terms energy: -103.376802 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 4.707 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -465.336013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.336013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.675650 (E_RNA) where: Base-Base interactions energy: -345.083 where: short stacking energy: -120.896 Base-Backbone interact. energy: 2.856 local terms energy: -130.448923 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -453.441117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.441117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.152869 (E_RNA) where: Base-Base interactions energy: -331.732 where: short stacking energy: -128.833 Base-Backbone interact. energy: -0.863 local terms energy: -126.558080 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -372.934658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.934658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.859637 (E_RNA) where: Base-Base interactions energy: -274.239 where: short stacking energy: -100.699 Base-Backbone interact. energy: -1.048 local terms energy: -102.808613 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 4.925 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -584.874619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.874619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097118 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.587 local terms energy: -166.474982 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -569.969337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.542376 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.003 local terms energy: -155.139510 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -569.981981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437089 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.003 local terms energy: -157.161871 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.599 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -491.366676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.623977 (E_RNA) where: Base-Base interactions energy: -352.093 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.057 local terms energy: -142.474226 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -501.002511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.141888 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -135.628 Base-Backbone interact. energy: 0.790 local terms energy: -137.007891 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -470.448413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.448413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.367705 (E_RNA) where: Base-Base interactions energy: -344.919 where: short stacking energy: -125.734 Base-Backbone interact. energy: -0.097 local terms energy: -129.351167 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -484.538242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.538242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108822 (E_RNA) where: Base-Base interactions energy: -361.317 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.632 local terms energy: -125.160304 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 2.571 (S_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: 24 Temperature: 1.250000 Total energy: -443.956561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.956561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.550068 (E_RNA) where: Base-Base interactions energy: -332.847 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.491 local terms energy: -114.211936 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.670 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: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -466.189806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.189806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.132464 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -123.867 Base-Backbone interact. energy: -0.243 local terms energy: -113.125684 where: bonds (distance) C4'-P energy: -9.773 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. 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: -401.352536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.352536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.328223 (E_RNA) where: Base-Base interactions energy: -286.136 where: short stacking energy: -96.080 Base-Backbone interact. energy: 0.695 local terms energy: -120.887238 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -582.019870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250089 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.001 local terms energy: -164.488707 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -50.114 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -576.687139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.687139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897612 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.003 local terms energy: -153.956934 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -50.573 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -567.865886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102622 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.006 local terms energy: -155.334653 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.204 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -502.065158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.065158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.449089 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.165 local terms energy: -149.148648 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -483.606141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.606141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.693432 (E_RNA) where: Base-Base interactions energy: -355.711 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.010 local terms energy: -130.972821 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -501.410937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.410937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.182551 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -133.163 Base-Backbone interact. energy: -1.100 local terms energy: -132.406090 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -39.217 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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -477.823253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.823253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.174075 (E_RNA) where: Base-Base interactions energy: -345.563 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.609 local terms energy: -133.051218 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -469.752852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.752852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.981095 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.460 local terms energy: -122.259482 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 11.228 (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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -455.622080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.622080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.390368 (E_RNA) where: Base-Base interactions energy: -339.893 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.585 local terms energy: -120.912353 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 5.768 (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: 25 Temperature: 1.350000 Total energy: -421.263325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.263325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.758484 (E_RNA) where: Base-Base interactions energy: -319.664 where: short stacking energy: -114.513 Base-Backbone interact. energy: 4.318 local terms energy: -108.412710 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -577.093902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.093902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187814 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.001 local terms energy: -158.728295 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -573.557439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.601872 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.001 local terms energy: -161.004919 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -568.598893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474229 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.013 local terms energy: -157.842067 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.972 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -495.909677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.909677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.951005 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.057 local terms energy: -132.030535 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -514.018456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.018456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.225708 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -135.940 Base-Backbone interact. energy: 0.519 local terms energy: -128.260620 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -481.392340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.392340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.730219 (E_RNA) where: Base-Base interactions energy: -361.677 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.101 local terms energy: -123.952109 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -471.161927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.161927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.171415 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -133.734 Base-Backbone interact. energy: -0.526 local terms energy: -121.148754 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -40.684 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -454.182126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.182126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.222194 (E_RNA) where: Base-Base interactions energy: -334.176 where: short stacking energy: -120.464 Base-Backbone interact. energy: 0.808 local terms energy: -122.854306 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -395.342104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.342104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.144772 (E_RNA) where: Base-Base interactions energy: -299.673 where: short stacking energy: -105.202 Base-Backbone interact. energy: 1.790 local terms energy: -105.405985 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -430.550906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.550906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.178814 (E_RNA) where: Base-Base interactions energy: -322.086 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.576 local terms energy: -117.515994 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 9.628 (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: 27 Temperature: 0.900000 Total energy: -586.418454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.663516 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.001 local terms energy: -166.207793 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.110 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -578.436779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624598 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.292 local terms energy: -159.405042 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -577.688826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875520 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.007 local terms energy: -153.349080 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -489.685674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.685674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.662025 (E_RNA) where: Base-Base interactions energy: -349.283 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.742 local terms energy: -145.636857 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -511.215744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.215744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.630755 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.056 local terms energy: -146.761918 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -488.916882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.881327 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.882 local terms energy: -137.115562 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -477.386179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.386179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.129714 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -129.934 Base-Backbone interact. energy: -0.135 local terms energy: -135.841188 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 9.744 (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: 27 Temperature: 1.250000 Total energy: -403.465608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.465608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.135756 (E_RNA) where: Base-Base interactions energy: -300.182 where: short stacking energy: -103.315 Base-Backbone interact. energy: 0.796 local terms energy: -106.087393 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -441.893812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.893812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.516920 (E_RNA) where: Base-Base interactions energy: -317.265 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.811 local terms energy: -128.440880 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -415.561845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.561845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.760990 (E_RNA) where: Base-Base interactions energy: -311.140 where: short stacking energy: -112.561 Base-Backbone interact. energy: -1.802 local terms energy: -113.818112 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -583.186275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.521804 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.211 local terms energy: -167.227811 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -590.144880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518692 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.000 local terms energy: -167.513580 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.347 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -568.620067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736176 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.858 local terms energy: -155.858155 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -495.788901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.788901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.693948 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -136.236 Base-Backbone interact. energy: 1.638 local terms energy: -139.046966 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -510.692949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.692949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.552461 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.462 local terms energy: -135.939544 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -37.449 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -475.446217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.446217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.997044 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.257 local terms energy: -136.470525 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -461.900641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.900641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.930648 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -127.177 Base-Backbone interact. energy: -0.171 local terms energy: -143.411447 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 9.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -441.982678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.982678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.173918 (E_RNA) where: Base-Base interactions energy: -326.848 where: short stacking energy: -116.421 Base-Backbone interact. energy: 10.697 local terms energy: -129.022867 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -447.927452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.927452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741935 (E_RNA) where: Base-Base interactions energy: -331.794 where: short stacking energy: -119.110 Base-Backbone interact. energy: 0.831 local terms energy: -125.180480 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -401.008759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.008759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.113738 (E_RNA) where: Base-Base interactions energy: -304.175 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.563 local terms energy: -100.375185 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -596.876383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981119 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.123 local terms energy: -171.149050 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -582.229019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646873 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.005 local terms energy: -164.589864 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -573.277104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482340 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.280 local terms energy: -159.438861 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -515.812050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.812050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596589 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.177 local terms energy: -143.695927 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -499.240376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.572052 (E_RNA) where: Base-Base interactions energy: -364.502 where: short stacking energy: -136.028 Base-Backbone interact. energy: 0.397 local terms energy: -141.467858 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -478.059784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.059784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855600 (E_RNA) where: Base-Base interactions energy: -357.507 where: short stacking energy: -128.590 Base-Backbone interact. energy: -0.335 local terms energy: -125.013910 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -35.839 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: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -475.505557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.505557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.663789 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -130.121 Base-Backbone interact. energy: -0.003 local terms energy: -121.227375 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -415.576433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.576433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.709510 (E_RNA) where: Base-Base interactions energy: -299.880 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.177 local terms energy: -122.381587 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -433.987584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.987584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.928778 (E_RNA) where: Base-Base interactions energy: -325.156 where: short stacking energy: -124.539 Base-Backbone interact. energy: -0.299 local terms energy: -116.929691 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -380.975817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.975817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.519995 (E_RNA) where: Base-Base interactions energy: -281.346 where: short stacking energy: -100.073 Base-Backbone interact. energy: -0.373 local terms energy: -105.801209 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -590.539446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800617 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.004 local terms energy: -171.139272 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.338 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -588.339472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.617978 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.000 local terms energy: -166.824485 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -573.164276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513797 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.001 local terms energy: -156.041469 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.958 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -528.776065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.528384 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -142.146 Base-Backbone interact. energy: 0.360 local terms energy: -144.183518 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -507.480264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684117 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -141.781 Base-Backbone interact. energy: 0.997 local terms energy: -144.752628 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -459.573223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.573223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.389114 (E_RNA) where: Base-Base interactions energy: -340.313 where: short stacking energy: -130.031 Base-Backbone interact. energy: 1.255 local terms energy: -128.331120 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 7.816 (S_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: 30 Temperature: 1.200000 Total energy: -429.467376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.467376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.071732 (E_RNA) where: Base-Base interactions energy: -317.752 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.775 local terms energy: -119.544662 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -460.898167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.898167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.187769 (E_RNA) where: Base-Base interactions energy: -338.972 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.106 local terms energy: -128.109414 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -451.418703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.418703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.973483 (E_RNA) where: Base-Base interactions energy: -341.404 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.132 local terms energy: -115.835610 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -392.052289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.052289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.526565 (E_RNA) where: Base-Base interactions energy: -289.720 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.736 local terms energy: -107.070990 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -596.004944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377075 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.012 local terms energy: -171.999513 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.499 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -581.513761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.513761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876854 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.001 local terms energy: -158.629229 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -570.493683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082194 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.004 local terms energy: -155.476858 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.507 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -511.194127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936719 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.431 local terms energy: -148.090834 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -515.058447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.058447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643163 (E_RNA) where: Base-Base interactions energy: -375.984 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.318 local terms energy: -143.340399 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -463.533234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.533234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.409460 (E_RNA) where: Base-Base interactions energy: -336.003 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.512 local terms energy: -133.894546 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -433.288201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.288201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.280813 (E_RNA) where: Base-Base interactions energy: -331.580 where: short stacking energy: -115.929 Base-Backbone interact. energy: 4.308 local terms energy: -112.008702 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -465.640571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.640571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.042927 (E_RNA) where: Base-Base interactions energy: -342.165 where: short stacking energy: -121.767 Base-Backbone interact. energy: 0.168 local terms energy: -129.046313 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -435.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.250129 (E_RNA) where: Base-Base interactions energy: -313.601 where: short stacking energy: -122.791 Base-Backbone interact. energy: -0.187 local terms energy: -130.461671 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -424.392474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.392474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.719256 (E_RNA) where: Base-Base interactions energy: -321.816 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.990 local terms energy: -109.913598 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -590.726800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902191 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.002 local terms energy: -170.518863 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -52.500 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -582.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504101 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.006 local terms energy: -165.515386 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -573.514453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658733 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.211 local terms energy: -161.686912 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -508.107019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.107019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786407 (E_RNA) where: Base-Base interactions energy: -371.096 where: short stacking energy: -144.177 Base-Backbone interact. energy: -0.676 local terms energy: -144.014063 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 7.679 (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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -517.463222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.199868 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -142.168 Base-Backbone interact. energy: 2.141 local terms energy: -139.802245 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -38.688 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -461.768620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.768620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.972890 (E_RNA) where: Base-Base interactions energy: -348.409 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.170 local terms energy: -124.387900 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -460.797317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.797317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.426940 (E_RNA) where: Base-Base interactions energy: -331.433 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.107 local terms energy: -137.196023 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 7.630 (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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -403.724519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.724519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.256512 (E_RNA) where: Base-Base interactions energy: -297.804 where: short stacking energy: -114.426 Base-Backbone interact. energy: 2.208 local terms energy: -113.660434 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -426.562347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.562347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.746449 (E_RNA) where: Base-Base interactions energy: -304.471 where: short stacking energy: -115.236 Base-Backbone interact. energy: -1.413 local terms energy: -131.862582 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -423.436466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.436466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.093481 (E_RNA) where: Base-Base interactions energy: -324.159 where: short stacking energy: -117.577 Base-Backbone interact. energy: 0.074 local terms energy: -106.008873 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -588.160302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410942 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.174 local terms energy: -161.052311 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.928 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: -573.706442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086331 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.012 local terms energy: -155.522053 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.936 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -574.818671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350363 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.003 local terms energy: -156.105783 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.344 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -522.941397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.174285 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -145.860 Base-Backbone interact. energy: 0.043 local terms energy: -133.720905 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -39.182 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -494.380178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042488 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -139.524 Base-Backbone interact. energy: 0.450 local terms energy: -134.318564 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 9.662 (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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -477.791088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.791088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.473784 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.180 local terms energy: -124.321239 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -447.339113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.339113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.948988 (E_RNA) where: Base-Base interactions energy: -326.960 where: short stacking energy: -121.398 Base-Backbone interact. energy: -1.296 local terms energy: -127.451772 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -427.732916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.732916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.710570 (E_RNA) where: Base-Base interactions energy: -316.875 where: short stacking energy: -119.609 Base-Backbone interact. energy: -2.884 local terms energy: -123.950892 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 15.978 (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: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -396.734573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.734573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.409279 (E_RNA) where: Base-Base interactions energy: -297.869 where: short stacking energy: -110.661 Base-Backbone interact. energy: -1.133 local terms energy: -104.407722 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -453.909188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.909188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.138173 (E_RNA) where: Base-Base interactions energy: -335.175 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.080 local terms energy: -121.883586 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -584.208187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618104 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.004 local terms energy: -158.573125 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -48.625 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: 34 Temperature: 0.950000 Total energy: -569.649395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817429 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.001 local terms energy: -155.666582 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.386 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: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -577.945705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168469 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.247 local terms energy: -165.558849 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -528.960082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417226 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.436 local terms energy: -147.966527 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -40.517 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -495.750885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.742911 (E_RNA) where: Base-Base interactions energy: -365.926 where: short stacking energy: -136.618 Base-Backbone interact. energy: 1.356 local terms energy: -141.173307 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 9.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -461.813706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.813706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.785228 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -118.711 Base-Backbone interact. energy: -2.275 local terms energy: -128.676632 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -36.536 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -432.166121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.166121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.808917 (E_RNA) where: Base-Base interactions energy: -304.082 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.025 local terms energy: -136.701742 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -432.397642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.397642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.972785 (E_RNA) where: Base-Base interactions energy: -323.988 where: short stacking energy: -126.720 Base-Backbone interact. energy: 1.268 local terms energy: -118.253237 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -459.761559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.761559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.027301 (E_RNA) where: Base-Base interactions energy: -334.538 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.128 local terms energy: -131.361294 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -372.996649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.996649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885222 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -95.420 Base-Backbone interact. energy: 3.302 local terms energy: -112.092939 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -24.009 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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -579.717827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105791 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.004 local terms energy: -155.837883 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -585.054246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.054246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.119579 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.380552 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -578.166685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565477 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.003 local terms energy: -167.375342 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.378 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -532.125754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.125754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.796788 (E_RNA) where: Base-Base interactions energy: -390.212 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.270 local terms energy: -142.314392 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -37.706 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -501.557233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.557233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.700572 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -143.046 Base-Backbone interact. energy: -1.115 local terms energy: -129.615865 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -471.828595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.828595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.698805 (E_RNA) where: Base-Base interactions energy: -346.575 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.213 local terms energy: -130.911722 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -442.649884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.649884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.843294 (E_RNA) where: Base-Base interactions energy: -345.131 where: short stacking energy: -127.922 Base-Backbone interact. energy: -0.072 local terms energy: -108.640351 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 11.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -464.344290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.344290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.264120 (E_RNA) where: Base-Base interactions energy: -344.854 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.160 local terms energy: -126.250656 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -36.558 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: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -412.557454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.557454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.841256 (E_RNA) where: Base-Base interactions energy: -305.261 where: short stacking energy: -106.311 Base-Backbone interact. energy: -1.111 local terms energy: -111.469135 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -379.483376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.483376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.345247 (E_RNA) where: Base-Base interactions energy: -280.207 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.359 local terms energy: -106.779900 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 7.862 (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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -583.382903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.382903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502191 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.001 local terms energy: -159.475094 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -576.016497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564790 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.002 local terms energy: -156.846557 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -574.146292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608464 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.002 local terms energy: -161.926392 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.020 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -529.556008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.556008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986540 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.325 local terms energy: -134.443354 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.336 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -487.983025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.983025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.247240 (E_RNA) where: Base-Base interactions energy: -358.337 where: short stacking energy: -137.088 Base-Backbone interact. energy: 1.468 local terms energy: -139.378721 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 8.264 (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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -466.235274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.454295 (E_RNA) where: Base-Base interactions energy: -336.978 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.535 local terms energy: -133.941900 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -482.339154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.339154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.007504 (E_RNA) where: Base-Base interactions energy: -344.298 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.236 local terms energy: -141.474089 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -417.707119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.707119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.360310 (E_RNA) where: Base-Base interactions energy: -317.192 where: short stacking energy: -123.751 Base-Backbone interact. energy: 6.397 local terms energy: -112.373294 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -417.922548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.922548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.720072 (E_RNA) where: Base-Base interactions energy: -298.340 where: short stacking energy: -105.467 Base-Backbone interact. energy: -1.127 local terms energy: -128.252967 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 9.798 (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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -433.858360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.858360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.254309 (E_RNA) where: Base-Base interactions energy: -319.926 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.494 local terms energy: -119.834177 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -583.359037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.628836 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.293 local terms energy: -163.371162 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -583.046863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.119515 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.044 local terms energy: -162.838532 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -577.175960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.175960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445460 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.239 local terms energy: -166.895121 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -505.382323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.382323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.909808 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.796 local terms energy: -132.555810 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -492.223395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.105725 (E_RNA) where: Base-Base interactions energy: -358.020 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.549 local terms energy: -142.536735 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -482.272260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.272260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.826313 (E_RNA) where: Base-Base interactions energy: -349.830 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.677 local terms energy: -138.319017 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -470.893606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.101425 (E_RNA) where: Base-Base interactions energy: -343.739 where: short stacking energy: -123.387 Base-Backbone interact. energy: -0.057 local terms energy: -131.305386 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -446.328325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.328325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.480914 (E_RNA) where: Base-Base interactions energy: -328.121 where: short stacking energy: -120.434 Base-Backbone interact. energy: -1.131 local terms energy: -123.228597 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -388.346311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.346311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.540917 (E_RNA) where: Base-Base interactions energy: -288.020 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.269 local terms energy: -111.462541 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 11.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -399.736353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.736353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.020272 (E_RNA) where: Base-Base interactions energy: -301.479 where: short stacking energy: -109.172 Base-Backbone interact. energy: 1.850 local terms energy: -105.392127 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -589.186445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423190 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.001 local terms energy: -167.845506 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -51.789 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: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -577.762821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251728 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.007 local terms energy: -157.985445 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -50.108 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -539.250002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.250002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947904 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -147.670 Base-Backbone interact. energy: -1.142 local terms energy: -142.614144 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -40.787 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -564.223495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516150 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.042 local terms energy: -155.098864 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -49.513 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -487.832777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.832777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.368204 (E_RNA) where: Base-Base interactions energy: -354.281 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.608 local terms energy: -138.479562 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -495.077590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.077590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235855 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -133.058 Base-Backbone interact. energy: 0.027 local terms energy: -145.293290 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -467.530513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.530513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.845525 (E_RNA) where: Base-Base interactions energy: -337.396 where: short stacking energy: -121.276 Base-Backbone interact. energy: 1.685 local terms energy: -138.134251 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -403.532225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.532225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.844238 (E_RNA) where: Base-Base interactions energy: -282.647 where: short stacking energy: -104.657 Base-Backbone interact. energy: -1.539 local terms energy: -128.658380 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -415.308589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.308589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.111404 (E_RNA) where: Base-Base interactions energy: -323.960 where: short stacking energy: -113.364 Base-Backbone interact. energy: 0.846 local terms energy: -97.997814 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -398.161912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.161912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.336951 (E_RNA) where: Base-Base interactions energy: -294.729 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.106 local terms energy: -109.605673 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -590.034655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153251 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.001 local terms energy: -169.813416 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.403 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -577.471828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.471828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003006 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.044 local terms energy: -160.160164 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.335 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -529.774450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427431 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.112 local terms energy: -148.172404 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -42.649 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -578.815005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.959217 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.001 local terms energy: -164.961427 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -52.543 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -486.727315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.727315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.367823 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.462 local terms energy: -132.785439 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -507.155453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.155453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.447298 (E_RNA) where: Base-Base interactions energy: -370.655 where: short stacking energy: -136.553 Base-Backbone interact. energy: 2.345 local terms energy: -141.136719 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -483.051296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.051296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.672556 (E_RNA) where: Base-Base interactions energy: -362.667 where: short stacking energy: -128.808 Base-Backbone interact. energy: 0.171 local terms energy: -122.176130 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -382.144428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.144428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.396491 (E_RNA) where: Base-Base interactions energy: -280.685 where: short stacking energy: -90.501 Base-Backbone interact. energy: -1.079 local terms energy: -109.632862 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -392.850562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.850562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.357228 (E_RNA) where: Base-Base interactions energy: -295.962 where: short stacking energy: -108.055 Base-Backbone interact. energy: 0.445 local terms energy: -104.840266 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -392.019185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.019185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.371504 (E_RNA) where: Base-Base interactions energy: -286.424 where: short stacking energy: -98.715 Base-Backbone interact. energy: -0.214 local terms energy: -109.947504 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -591.121207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.305884 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.334 local terms energy: -165.443090 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -585.972294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110343 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.000 local terms energy: -160.432300 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -580.773870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157183 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.022 local terms energy: -156.820952 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -510.839119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.123871 (E_RNA) where: Base-Base interactions energy: -369.941 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.658 local terms energy: -140.524845 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -510.059400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.059400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.167470 (E_RNA) where: Base-Base interactions energy: -371.368 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.504 local terms energy: -140.295918 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -470.008687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.008687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.642251 (E_RNA) where: Base-Base interactions energy: -326.844 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.768 local terms energy: -149.030709 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -484.594408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.594408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.857415 (E_RNA) where: Base-Base interactions energy: -349.243 where: short stacking energy: -127.136 Base-Backbone interact. energy: -1.168 local terms energy: -135.446226 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -386.728390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.548654 (E_RNA) where: Base-Base interactions energy: -285.310 where: short stacking energy: -100.850 Base-Backbone interact. energy: 0.415 local terms energy: -114.654413 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 12.820 (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: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -398.339964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.339964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.478069 (E_RNA) where: Base-Base interactions energy: -311.309 where: short stacking energy: -118.667 Base-Backbone interact. energy: -1.656 local terms energy: -98.512908 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -371.862183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.862183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369020 (E_RNA) where: Base-Base interactions energy: -273.312 where: short stacking energy: -104.781 Base-Backbone interact. energy: 0.420 local terms energy: -105.477970 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -591.266691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537047 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -165.989190 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -585.357789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737224 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -165.258849 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -572.111852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355304 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.043 local terms energy: -161.361680 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -48.857 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: 41 Temperature: 1.050000 Total energy: -510.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.615792 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.046 local terms energy: -148.313865 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -516.852680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.852680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475617 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.467 local terms energy: -144.391015 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.608 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -500.492286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.175914 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -134.886 Base-Backbone interact. energy: -1.256 local terms energy: -134.547777 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 1.684 (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: 41 Temperature: 1.200000 Total energy: -469.297557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.297557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.297065 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -133.218 Base-Backbone interact. energy: 0.717 local terms energy: -139.028560 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -421.044439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.044439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.408217 (E_RNA) where: Base-Base interactions energy: -317.224 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.280 local terms energy: -115.904017 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 12.364 (S_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: 41 Temperature: 1.300000 Total energy: -351.342378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.342378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.114270 (E_RNA) where: Base-Base interactions energy: -251.549 where: short stacking energy: -88.878 Base-Backbone interact. energy: 0.194 local terms energy: -109.758887 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 9.772 (S_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: 41 Temperature: 1.350000 Total energy: -397.201110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.201110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.461212 (E_RNA) where: Base-Base interactions energy: -298.387 where: short stacking energy: -105.480 Base-Backbone interact. energy: -0.757 local terms energy: -107.316725 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 9.260 (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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -593.670215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.670215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.937484 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.005 local terms energy: -167.401760 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -577.254084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.303568 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.001 local terms energy: -166.985750 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -580.132299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390529 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.002 local terms energy: -159.121779 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -513.228297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.469038 (E_RNA) where: Base-Base interactions energy: -376.201 where: short stacking energy: -142.433 Base-Backbone interact. energy: 0.611 local terms energy: -139.879130 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -511.798127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.778456 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -133.295 Base-Backbone interact. energy: 0.108 local terms energy: -147.571976 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -504.029515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.029515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.470250 (E_RNA) where: Base-Base interactions energy: -355.006 where: short stacking energy: -128.534 Base-Backbone interact. energy: 0.192 local terms energy: -150.656164 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -480.654673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.822429 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.032 local terms energy: -133.060719 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 6.168 (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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -410.164442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.164442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.329252 (E_RNA) where: Base-Base interactions energy: -309.060 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.044 local terms energy: -109.224715 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -408.271405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.271405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.942139 (E_RNA) where: Base-Base interactions energy: -307.251 where: short stacking energy: -106.068 Base-Backbone interact. energy: 0.190 local terms energy: -107.880576 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -379.497048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.877946 (E_RNA) where: Base-Base interactions energy: -284.893 where: short stacking energy: -104.305 Base-Backbone interact. energy: -0.672 local terms energy: -98.313259 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -582.151837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.151837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.290955 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.157 local terms energy: -163.414481 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.933 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -576.636467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932284 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.001 local terms energy: -164.132853 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -50.317 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -573.657156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973610 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.007 local terms energy: -162.618943 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -517.464352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.464352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077845 (E_RNA) where: Base-Base interactions energy: -377.753 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.186 local terms energy: -142.138501 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -530.349659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.292938 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -145.935 Base-Backbone interact. energy: -1.521 local terms energy: -144.872469 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -42.883 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -496.293679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.293679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.776892 (E_RNA) where: Base-Base interactions energy: -354.084 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.439 local terms energy: -145.253449 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -39.647 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -483.460023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.460023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.491504 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.268 local terms energy: -123.913707 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -427.956545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.956545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.889791 (E_RNA) where: Base-Base interactions energy: -312.801 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.995 local terms energy: -121.093678 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -409.519970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.519970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.534060 (E_RNA) where: Base-Base interactions energy: -307.742 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.041 local terms energy: -109.751772 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -384.830902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.830902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.815352 (E_RNA) where: Base-Base interactions energy: -285.880 where: short stacking energy: -97.136 Base-Backbone interact. energy: 0.131 local terms energy: -108.066528 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 8.984 (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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -592.785284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960189 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.066048 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -578.722654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932233 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.129 local terms energy: -169.391879 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -573.393243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.393243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584796 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.294 local terms energy: -153.515861 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.413 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -519.311352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.311352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.975574 (E_RNA) where: Base-Base interactions energy: -374.894 where: short stacking energy: -144.019 Base-Backbone interact. energy: 0.675 local terms energy: -146.757217 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -528.188893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.188893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.739448 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -142.973 Base-Backbone interact. energy: -1.017 local terms energy: -147.055760 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -41.512 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -508.945728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.945728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689898 (E_RNA) where: Base-Base interactions energy: -367.540 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.121 local terms energy: -146.028989 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -477.850741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033346 (E_RNA) where: Base-Base interactions energy: -351.126 where: short stacking energy: -129.695 Base-Backbone interact. energy: 0.223 local terms energy: -131.131121 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -426.218812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.218812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.631148 (E_RNA) where: Base-Base interactions energy: -295.308 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.878 local terms energy: -136.445682 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -409.162204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.162204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.753439 (E_RNA) where: Base-Base interactions energy: -309.358 where: short stacking energy: -107.580 Base-Backbone interact. energy: 2.047 local terms energy: -107.442593 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 5.591 (S_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: 44 Temperature: 1.350000 Total energy: -419.590297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.590297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.992971 (E_RNA) where: Base-Base interactions energy: -306.558 where: short stacking energy: -112.898 Base-Backbone interact. energy: 9.242 local terms energy: -128.676653 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -585.247251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.247251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772967 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.863 local terms energy: -157.842703 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -582.630304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934571 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.000 local terms energy: -168.558963 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -579.137625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.427231 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -158.603 Base-Backbone interact. energy: 1.037 local terms energy: -169.695297 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -52.138 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -527.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.695175 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -140.453 Base-Backbone interact. energy: -1.107 local terms energy: -150.097097 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -40.543 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -515.082964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.082964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381075 (E_RNA) where: Base-Base interactions energy: -380.686 where: short stacking energy: -144.503 Base-Backbone interact. energy: 1.557 local terms energy: -138.252042 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -39.492 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.253241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.253241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.316498 (E_RNA) where: Base-Base interactions energy: -373.894 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.177 local terms energy: -132.245213 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -41.550 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -477.053760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.053760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.416205 (E_RNA) where: Base-Base interactions energy: -350.211 where: short stacking energy: -122.548 Base-Backbone interact. energy: -0.305 local terms energy: -128.900167 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -401.367983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.367983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.717552 (E_RNA) where: Base-Base interactions energy: -296.927 where: short stacking energy: -103.142 Base-Backbone interact. energy: 2.724 local terms energy: -110.514800 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -416.993417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.993417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.434886 (E_RNA) where: Base-Base interactions energy: -299.691 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.321 local terms energy: -127.048170 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -404.015097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.015097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.587060 (E_RNA) where: Base-Base interactions energy: -282.903 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.299 local terms energy: -126.385657 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -585.202011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.202011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.278453 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.122 local terms energy: -159.502265 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -580.608424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.276078 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.166 local terms energy: -164.654489 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -567.549499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212898 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.005 local terms energy: -158.641915 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.176 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -513.692846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.692846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.086103 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -138.224 Base-Backbone interact. energy: -1.579 local terms energy: -132.455354 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -38.046 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -538.090071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.090071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.416030 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.012 local terms energy: -145.816851 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -503.229105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.184883 (E_RNA) where: Base-Base interactions energy: -376.407 where: short stacking energy: -143.505 Base-Backbone interact. energy: 3.695 local terms energy: -132.473443 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -488.389300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.389300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351147 (E_RNA) where: Base-Base interactions energy: -349.885 where: short stacking energy: -139.117 Base-Backbone interact. energy: 0.022 local terms energy: -141.488118 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -391.973695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.973695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.632800 (E_RNA) where: Base-Base interactions energy: -295.094 where: short stacking energy: -89.311 Base-Backbone interact. energy: 0.811 local terms energy: -104.349727 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -442.972853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.972853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.097829 (E_RNA) where: Base-Base interactions energy: -336.437 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.006 local terms energy: -109.654718 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -408.752277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.752277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.088879 (E_RNA) where: Base-Base interactions energy: -300.048 where: short stacking energy: -105.504 Base-Backbone interact. energy: -0.174 local terms energy: -120.771750 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -587.133091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422857 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.001 local terms energy: -159.961593 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -576.576180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833647 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.216 local terms energy: -158.966298 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -579.285541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743703 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.000 local terms energy: -162.883300 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -53.155 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: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -545.273760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906963 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.031 local terms energy: -155.942073 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -524.984735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.984735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.544707 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -144.601 Base-Backbone interact. energy: 2.414 local terms energy: -134.502240 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -42.026 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -497.011116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.011116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107302 (E_RNA) where: Base-Base interactions energy: -362.262 where: short stacking energy: -133.604 Base-Backbone interact. energy: -0.588 local terms energy: -136.257042 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -483.377792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.377792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922952 (E_RNA) where: Base-Base interactions energy: -351.647 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.904 local terms energy: -133.372409 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -452.889895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.889895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861043 (E_RNA) where: Base-Base interactions energy: -326.214 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.416 local terms energy: -128.231572 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -376.694497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.694497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.886044 (E_RNA) where: Base-Base interactions energy: -283.380 where: short stacking energy: -102.477 Base-Backbone interact. energy: 0.596 local terms energy: -100.102113 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -384.520061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.520061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.537089 (E_RNA) where: Base-Base interactions energy: -284.887 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.061 local terms energy: -108.589123 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -592.230928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.420592 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.051 local terms energy: -171.381993 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -579.530990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.530990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003784 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.000 local terms energy: -165.559809 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.513 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -562.049937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444038 (E_RNA) where: Base-Base interactions energy: -408.117 where: short stacking energy: -153.731 Base-Backbone interact. energy: 0.300 local terms energy: -154.626197 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -46.765 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: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -546.372672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.372672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871246 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.128 local terms energy: -146.723049 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -524.164639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.543588 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -142.804 Base-Backbone interact. energy: 0.051 local terms energy: -144.320011 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -41.794 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -498.233105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.233105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.995087 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -140.238 Base-Backbone interact. energy: 1.137 local terms energy: -137.862957 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.066 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -491.731237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.762305 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -133.691 Base-Backbone interact. energy: 2.035 local terms energy: -134.967804 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -455.763503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.763503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.394281 (E_RNA) where: Base-Base interactions energy: -336.068 where: short stacking energy: -125.663 Base-Backbone interact. energy: 1.077 local terms energy: -123.402802 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -402.843534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.843534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.354055 (E_RNA) where: Base-Base interactions energy: -297.931 where: short stacking energy: -121.975 Base-Backbone interact. energy: -1.930 local terms energy: -116.493231 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 13.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -347.090329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.090329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.675470 (E_RNA) where: Base-Base interactions energy: -250.093 where: short stacking energy: -96.241 Base-Backbone interact. energy: -1.175 local terms energy: -109.407167 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 13.585 (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: 49 Temperature: 0.900000 Total energy: -588.064421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387663 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.005 local terms energy: -164.100278 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.976 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -575.585601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738680 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.009 local terms energy: -165.148162 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -573.313918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.313918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677069 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.166 local terms energy: -156.782602 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -552.652737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.652737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180622 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.005 local terms energy: -142.545977 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -48.407 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -519.866977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.866977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.589555 (E_RNA) where: Base-Base interactions energy: -375.812 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.033 local terms energy: -144.743667 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -43.033 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: 49 Temperature: 1.150000 Total energy: -486.380794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.380794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916867 (E_RNA) where: Base-Base interactions energy: -353.252 where: short stacking energy: -129.197 Base-Backbone interact. energy: 1.387 local terms energy: -137.051982 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 2.536 (S_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: 49 Temperature: 1.200000 Total energy: -499.792789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.684340 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.529 local terms energy: -130.970959 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -33.738 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -414.418928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.418928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.058083 (E_RNA) where: Base-Base interactions energy: -307.335 where: short stacking energy: -115.435 Base-Backbone interact. energy: 2.363 local terms energy: -118.086459 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 8.639 (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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -428.450679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.450679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.869241 (E_RNA) where: Base-Base interactions energy: -312.875 where: short stacking energy: -109.447 Base-Backbone interact. energy: 1.177 local terms energy: -121.171441 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. 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: -343.264641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.264641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.202524 (E_RNA) where: Base-Base interactions energy: -260.122 where: short stacking energy: -95.465 Base-Backbone interact. energy: 13.277 local terms energy: -103.357217 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -578.250382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404199 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.003 local terms energy: -160.684697 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -576.125432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.374818 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.001 local terms energy: -164.813932 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -576.698567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.698567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956429 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -161.409 Base-Backbone interact. energy: 1.309 local terms energy: -165.060628 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -557.579984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727131 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.004 local terms energy: -146.529186 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -516.371576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.371576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386379 (E_RNA) where: Base-Base interactions energy: -373.977 where: short stacking energy: -141.265 Base-Backbone interact. energy: 0.815 local terms energy: -144.223610 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -496.155855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.155855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215345 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -129.634 Base-Backbone interact. energy: 2.185 local terms energy: -139.843870 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -494.692271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.692271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.192976 (E_RNA) where: Base-Base interactions energy: -350.833 where: short stacking energy: -132.773 Base-Backbone interact. energy: -1.200 local terms energy: -144.159938 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 1.501 (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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -407.298432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.298432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.730357 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -107.673 Base-Backbone interact. energy: -1.367 local terms energy: -116.479807 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 14.432 (S_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: 50 Temperature: 1.300000 Total energy: -430.896920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.896920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.390591 (E_RNA) where: Base-Base interactions energy: -328.653 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.225 local terms energy: -108.513104 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -354.610824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.610824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.735050 (E_RNA) where: Base-Base interactions energy: -270.146 where: short stacking energy: -90.381 Base-Backbone interact. energy: 0.528 local terms energy: -96.117562 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 11.124 (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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -578.536346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.134755 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.006 local terms energy: -167.615367 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -580.210609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.210609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386129 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -166.494 Base-Backbone interact. energy: 1.909 local terms energy: -157.729273 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -566.870599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.870599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.280455 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.001 local terms energy: -159.335951 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -558.765000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.765000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941807 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.004 local terms energy: -145.246587 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.966 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -514.762660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.762660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537821 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.353 local terms energy: -138.325495 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -42.785 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -511.913060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.913060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340863 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.125 local terms energy: -129.536756 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.189 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -498.044600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.044600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.326230 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -133.783 Base-Backbone interact. energy: 0.406 local terms energy: -134.940712 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 1.282 (S_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: 51 Temperature: 1.250000 Total energy: -448.919925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.274713 (E_RNA) where: Base-Base interactions energy: -317.272 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.219 local terms energy: -133.783381 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -35.365 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: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -377.264498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.264498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.199249 (E_RNA) where: Base-Base interactions energy: -282.403 where: short stacking energy: -105.561 Base-Backbone interact. energy: -0.774 local terms energy: -112.021533 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 17.935 (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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -351.316833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.316833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.069551 (E_RNA) where: Base-Base interactions energy: -256.076 where: short stacking energy: -85.279 Base-Backbone interact. energy: 2.642 local terms energy: -104.635618 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -576.790899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111954 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.002 local terms energy: -157.181094 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.994 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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -585.886389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.886389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052398 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.001 local terms energy: -163.483618 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.517 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: 52 Temperature: 1.000000 Total energy: -558.777179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.316632 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.004 local terms energy: -149.074820 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -45.726 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: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -550.429433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558492 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.244 local terms energy: -155.664500 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -507.861530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.861530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.827732 (E_RNA) where: Base-Base interactions energy: -376.054 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.781 local terms energy: -131.992835 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -511.501952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.501952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.746397 (E_RNA) where: Base-Base interactions energy: -370.288 where: short stacking energy: -140.193 Base-Backbone interact. energy: 1.026 local terms energy: -145.484267 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -468.208131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.208131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.772468 (E_RNA) where: Base-Base interactions energy: -352.982 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.650 local terms energy: -115.140823 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -31.929 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -498.345889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.345889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.953399 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -133.953 Base-Backbone interact. energy: 2.389 local terms energy: -132.958105 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -392.478958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.478958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.022403 (E_RNA) where: Base-Base interactions energy: -298.577 where: short stacking energy: -102.925 Base-Backbone interact. energy: 1.165 local terms energy: -114.609961 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 19.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -367.758305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.758305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.721653 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -101.103 Base-Backbone interact. energy: 1.738 local terms energy: -95.659518 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -590.082756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.452775 (E_RNA) where: Base-Base interactions energy: -416.953 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.000 local terms energy: -173.499135 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -52.207 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -576.147061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622018 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.001 local terms energy: -162.582902 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.475 (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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -576.755171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177764 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.002 local terms energy: -162.194959 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.632 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -546.416886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.416886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150282 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.089 local terms energy: -142.278138 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -46.119 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: 53 Temperature: 1.100000 Total energy: -510.860624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.860624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.060759 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -141.024 Base-Backbone interact. energy: 0.059 local terms energy: -141.444168 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -484.279033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703439 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -132.300 Base-Backbone interact. energy: 0.335 local terms energy: -117.544098 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -496.126212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.126212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.434918 (E_RNA) where: Base-Base interactions energy: -360.405 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.201 local terms energy: -136.829235 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -474.593433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.593433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.704483 (E_RNA) where: Base-Base interactions energy: -352.340 where: short stacking energy: -128.015 Base-Backbone interact. energy: 0.985 local terms energy: -125.349149 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -39.336 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -378.469525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.469525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657030 (E_RNA) where: Base-Base interactions energy: -278.874 where: short stacking energy: -101.682 Base-Backbone interact. energy: 0.583 local terms energy: -113.365486 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 13.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -391.665792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.665792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.631505 (E_RNA) where: Base-Base interactions energy: -288.549 where: short stacking energy: -92.311 Base-Backbone interact. energy: 0.489 local terms energy: -106.571757 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -584.935084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.478898 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.001 local terms energy: -170.047393 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.454 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -572.771496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951217 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.004 local terms energy: -156.648464 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -563.505011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.505011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758171 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.083 local terms energy: -158.097815 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -570.072364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352136 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -160.773765 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.056 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -524.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704764 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.258 local terms energy: -139.865403 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -41.626 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -478.560539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.560539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.119232 (E_RNA) where: Base-Base interactions energy: -345.443 where: short stacking energy: -129.238 Base-Backbone interact. energy: 0.200 local terms energy: -135.683063 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -510.656511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.656511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.062328 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -137.140 Base-Backbone interact. energy: 3.694 local terms energy: -137.826284 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -39.301 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -501.142035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.142035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.446966 (E_RNA) where: Base-Base interactions energy: -370.892 where: short stacking energy: -131.538 Base-Backbone interact. energy: 5.617 local terms energy: -138.171744 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -382.864351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.864351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349488 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -98.931 Base-Backbone interact. energy: 3.784 local terms energy: -97.162824 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -339.603919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.603919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.202935 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -95.308 Base-Backbone interact. energy: 1.391 local terms energy: -100.702525 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -591.491228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728644 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.005 local terms energy: -160.739490 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -51.205 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: 55 Temperature: 0.950000 Total energy: -587.927168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.097485 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -163.251 Base-Backbone interact. energy: 0.043 local terms energy: -169.199085 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -565.901648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956844 (E_RNA) where: Base-Base interactions energy: -408.555 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.001 local terms energy: -158.629268 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -567.527981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.527981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671110 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.042 local terms energy: -152.470819 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -524.406208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.406208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262239 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -140.879 Base-Backbone interact. energy: 0.871 local terms energy: -147.838107 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -40.677 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -509.240003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.006610 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -137.810 Base-Backbone interact. energy: 4.045 local terms energy: -143.744546 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -475.159627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.159627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.134955 (E_RNA) where: Base-Base interactions energy: -349.595 where: short stacking energy: -131.241 Base-Backbone interact. energy: 1.662 local terms energy: -128.201686 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -477.441758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.441758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.367344 (E_RNA) where: Base-Base interactions energy: -346.512 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.446 local terms energy: -131.409633 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -378.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490074 (E_RNA) where: Base-Base interactions energy: -294.286 where: short stacking energy: -106.811 Base-Backbone interact. energy: 1.263 local terms energy: -94.466603 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -331.525165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.525165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.187292 (E_RNA) where: Base-Base interactions energy: -234.048 where: short stacking energy: -88.257 Base-Backbone interact. energy: -1.094 local terms energy: -111.045654 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 14.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -590.359905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559749 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.001 local terms energy: -165.355060 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -48.759 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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -583.517052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.560837 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.001 local terms energy: -165.408511 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -576.422048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.422048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620075 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.000 local terms energy: -154.576178 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -569.492984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.782737 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.002 local terms energy: -155.848445 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -533.308968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.921534 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -146.310 Base-Backbone interact. energy: 5.467 local terms energy: -141.606365 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -507.810343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.810343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.214221 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -142.812 Base-Backbone interact. energy: 3.190 local terms energy: -129.809832 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -41.699 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -484.463709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.463709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.179160 (E_RNA) where: Base-Base interactions energy: -355.735 where: short stacking energy: -129.693 Base-Backbone interact. energy: 1.456 local terms energy: -132.900219 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -474.588212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.588212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.105540 (E_RNA) where: Base-Base interactions energy: -339.580 where: short stacking energy: -129.381 Base-Backbone interact. energy: 1.349 local terms energy: -137.874340 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -379.288758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.288758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.905016 (E_RNA) where: Base-Base interactions energy: -286.349 where: short stacking energy: -95.666 Base-Backbone interact. energy: -1.288 local terms energy: -100.268348 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -352.350311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.350311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.623745 (E_RNA) where: Base-Base interactions energy: -259.320 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.775 local terms energy: -102.529056 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -588.951017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293739 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.001 local terms energy: -167.610734 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -577.482360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127148 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.005 local terms energy: -156.001739 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.503 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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -564.692712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039659 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.029 local terms energy: -152.780839 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -568.975595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343617 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.002 local terms energy: -159.559830 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.284 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -525.874946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.133476 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.103 local terms energy: -138.715464 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -492.368749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.694870 (E_RNA) where: Base-Base interactions energy: -359.005 where: short stacking energy: -136.110 Base-Backbone interact. energy: 0.574 local terms energy: -136.263910 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -499.875287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.361049 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -131.978 Base-Backbone interact. energy: 2.471 local terms energy: -143.709712 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -39.072 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: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -498.973897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.973897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467432 (E_RNA) where: Base-Base interactions energy: -372.041 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.030 local terms energy: -128.396194 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -362.131773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.131773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.332194 (E_RNA) where: Base-Base interactions energy: -257.552 where: short stacking energy: -81.423 Base-Backbone interact. energy: -1.038 local terms energy: -107.741912 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -360.317203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.317203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.588655 (E_RNA) where: Base-Base interactions energy: -254.565 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.525 local terms energy: -117.497791 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -582.993044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204626 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.450 local terms energy: -167.737912 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -580.916283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311078 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -167.346 Base-Backbone interact. energy: 0.945 local terms energy: -163.532640 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.819 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -578.617585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.617585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.822320 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.291 local terms energy: -157.588687 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -47.951 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -574.522710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164640 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.160 local terms energy: -156.900701 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.578 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -521.201159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.201159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781482 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -141.829 Base-Backbone interact. energy: -1.340 local terms energy: -138.265937 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.401 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -500.041334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.041334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.628404 (E_RNA) where: Base-Base interactions energy: -373.202 where: short stacking energy: -134.001 Base-Backbone interact. energy: 0.298 local terms energy: -127.725080 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -39.072 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -499.956313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.956313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.064395 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -132.267 Base-Backbone interact. energy: -1.901 local terms energy: -144.461946 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -484.958281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.958281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979584 (E_RNA) where: Base-Base interactions energy: -361.292 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.485 local terms energy: -124.202625 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -378.359679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.528483 (E_RNA) where: Base-Base interactions energy: -281.111 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.829 local terms energy: -103.588862 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -345.294804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.294804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.926057 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -90.562 Base-Backbone interact. energy: 4.825 local terms energy: -96.274357 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -574.904621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604976 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.004 local terms energy: -158.103376 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.244 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -585.084995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.084995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428321 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.001 local terms energy: -169.033921 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -572.318201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724630 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.003 local terms energy: -150.229937 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -575.572508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.813907 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.160 local terms energy: -162.909781 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.971 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -524.000095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.000095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.983720 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -141.481 Base-Backbone interact. energy: 1.195 local terms energy: -145.677861 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -42.277 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: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -513.972910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.972910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.170458 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -142.743 Base-Backbone interact. energy: 1.397 local terms energy: -140.866256 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -493.629445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.629445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.305770 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -126.921 Base-Backbone interact. energy: 0.212 local terms energy: -132.609164 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -38.534 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: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -479.270663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.681078 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -142.776 Base-Backbone interact. energy: 1.435 local terms energy: -105.456195 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -38.843 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: 59 Temperature: 1.300000 Total energy: -362.364724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.364724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.238118 (E_RNA) where: Base-Base interactions energy: -263.179 where: short stacking energy: -103.000 Base-Backbone interact. energy: 0.864 local terms energy: -109.922787 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -319.563337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.563337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.252875 (E_RNA) where: Base-Base interactions energy: -235.058 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.418 local terms energy: -96.777197 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 12.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -593.737224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973583 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.588 local terms energy: -168.853458 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -580.020521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463007 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.160 local terms energy: -167.945327 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -51.926 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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -572.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790435 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.005 local terms energy: -153.180304 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -569.458361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559204 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.001 local terms energy: -154.127239 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -517.807464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.566875 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.516 local terms energy: -142.029130 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -39.593 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: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -501.936097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.936097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623940 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.210 local terms energy: -138.944493 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.557786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.557786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.657379 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -136.935 Base-Backbone interact. energy: 0.226 local terms energy: -124.188796 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -483.999866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.999866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491521 (E_RNA) where: Base-Base interactions energy: -353.193 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.548 local terms energy: -130.749915 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -377.505427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.422752 (E_RNA) where: Base-Base interactions energy: -266.404 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.341 local terms energy: -117.678443 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 6.917 (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: 60 Temperature: 1.350000 Total energy: -312.886418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.886418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.982904 (E_RNA) where: Base-Base interactions energy: -230.712 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.285 local terms energy: -99.986324 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 18.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -577.388835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739361 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.002 local terms energy: -162.439283 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -575.103013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.103013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217300 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.001 local terms energy: -165.501073 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -49.558 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: 61 Temperature: 1.000000 Total energy: -572.827668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183388 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.043 local terms energy: -161.804550 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.214 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -563.927526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.927526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487385 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.003 local terms energy: -159.454421 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.091 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -521.480052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.480052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.719039 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.903 local terms energy: -137.311313 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -521.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.249330 (E_RNA) where: Base-Base interactions energy: -381.420 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.085 local terms energy: -140.719188 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -495.249060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.249060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346185 (E_RNA) where: Base-Base interactions energy: -370.404 where: short stacking energy: -133.601 Base-Backbone interact. energy: 6.428 local terms energy: -133.370473 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 2.097 (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: 61 Temperature: 1.250000 Total energy: -481.480564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.480564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407272 (E_RNA) where: Base-Base interactions energy: -358.839 where: short stacking energy: -127.203 Base-Backbone interact. energy: -1.577 local terms energy: -124.990317 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -368.387759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.387759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.373180 (E_RNA) where: Base-Base interactions energy: -277.088 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.013 local terms energy: -103.272512 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -343.660546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.660546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.107751 (E_RNA) where: Base-Base interactions energy: -255.389 where: short stacking energy: -87.442 Base-Backbone interact. energy: -0.193 local terms energy: -95.757181 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -582.366604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.366604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516769 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.035 local terms energy: -165.096363 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -52.953 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: 62 Temperature: 0.950000 Total energy: -583.287717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.287717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.532646 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.042 local terms energy: -163.626669 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.801 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -567.052733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315085 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.160 local terms energy: -143.143067 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.371 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: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -553.403956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.805734 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.004 local terms energy: -140.148716 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -528.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158309 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -145.619 Base-Backbone interact. energy: 0.640 local terms energy: -137.067269 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -39.221 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -517.572260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.572260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.001097 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -148.006 Base-Backbone interact. energy: 1.703 local terms energy: -127.597493 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -41.853 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -487.124852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.788714 (E_RNA) where: Base-Base interactions energy: -360.372 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.827 local terms energy: -130.590073 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 4.664 (S_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: 62 Temperature: 1.250000 Total energy: -496.431519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.431519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.659945 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -138.534 Base-Backbone interact. energy: 5.886 local terms energy: -130.706613 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -412.175912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.175912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.292010 (E_RNA) where: Base-Base interactions energy: -305.893 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.657 local terms energy: -110.741661 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -338.385330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.385330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.215617 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -79.126 Base-Backbone interact. energy: 2.817 local terms energy: -111.505445 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 7.830 (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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -589.747463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.747463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917866 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.003 local terms energy: -167.744738 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -49.516 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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -579.818500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926879 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.001 local terms energy: -160.428190 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.500 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -565.663947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145598 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.002 local terms energy: -154.124086 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -532.444821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.444821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907148 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -139.517 Base-Backbone interact. energy: 0.488 local terms energy: -146.053704 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -38.473 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -554.486122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.486122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962612 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.002 local terms energy: -146.613627 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.515 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -498.600683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.077487 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -134.853 Base-Backbone interact. energy: 0.883 local terms energy: -138.630552 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -40.142 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: 63 Temperature: 1.200000 Total energy: -501.639410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.639410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.173242 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -136.654 Base-Backbone interact. energy: 1.606 local terms energy: -130.011569 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -495.253215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.253215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.126088 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -138.840 Base-Backbone interact. energy: 1.758 local terms energy: -134.988847 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -433.269059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.269059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.995391 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -124.390 Base-Backbone interact. energy: 1.395 local terms energy: -113.971044 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 4.726 (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: 63 Temperature: 1.350000 Total energy: -358.534822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.534822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829431 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -98.354 Base-Backbone interact. energy: -1.081 local terms energy: -105.946044 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -586.804611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983835 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.000 local terms energy: -164.031050 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -576.511969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.511969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.625628 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.491 local terms energy: -162.078708 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.335 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -565.370033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647285 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.001 local terms energy: -154.747161 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.353 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -534.618019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.841498 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -146.615 Base-Backbone interact. energy: -1.408 local terms energy: -142.524960 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -563.630908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028786 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.123 local terms energy: -152.685353 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -503.749747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.749747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.917506 (E_RNA) where: Base-Base interactions energy: -369.150 where: short stacking energy: -135.216 Base-Backbone interact. energy: 2.115 local terms energy: -137.894698 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -517.997519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.997519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.742103 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -140.324 Base-Backbone interact. energy: 0.743 local terms energy: -141.382611 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -39.604 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -487.836466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.836466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.527773 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -132.744 Base-Backbone interact. energy: 1.494 local terms energy: -127.018011 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -36.718 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -415.223177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.223177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.561420 (E_RNA) where: Base-Base interactions energy: -304.059 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.460 local terms energy: -123.042313 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 12.338 (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: 64 Temperature: 1.350000 Total energy: -354.800644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.800644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.072334 (E_RNA) where: Base-Base interactions energy: -256.575 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.160 local terms energy: -109.337816 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 11.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -582.279637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866629 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.003 local terms energy: -164.092088 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -577.182242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690192 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.000 local terms energy: -165.066636 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -574.168418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.168418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539946 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.174 local terms energy: -156.822763 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.116 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -566.506636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626861 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.044 local terms energy: -153.437033 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.597 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -517.199878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.199878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.332136 (E_RNA) where: Base-Base interactions energy: -381.135 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.707 local terms energy: -138.489850 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -514.624944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.624944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562531 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -137.473 Base-Backbone interact. energy: 2.111 local terms energy: -143.169643 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -517.519185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.519185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.182847 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.001 local terms energy: -140.762657 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -490.795121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.795121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.485115 (E_RNA) where: Base-Base interactions energy: -357.378 where: short stacking energy: -135.859 Base-Backbone interact. energy: 3.306 local terms energy: -137.412759 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -40.413 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -417.061412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.061412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.087251 (E_RNA) where: Base-Base interactions energy: -312.348 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.599 local terms energy: -112.140201 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -373.896632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.896632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761785 (E_RNA) where: Base-Base interactions energy: -267.097 where: short stacking energy: -95.099 Base-Backbone interact. energy: -1.113 local terms energy: -120.784676 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 14.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -579.437655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520951 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.002 local terms energy: -170.359266 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -51.071 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -581.785659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048577 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.125 local terms energy: -165.787512 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -571.538122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791185 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.041 local terms energy: -162.770816 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -577.765699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922920 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.241 local terms energy: -156.013272 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -518.452160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.452160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.845047 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -138.100 Base-Backbone interact. energy: 0.171 local terms energy: -131.899831 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -528.549971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.549971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.429335 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.357 local terms energy: -144.666795 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -534.459390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.459390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700094 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.021 local terms energy: -140.702844 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -479.070091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.070091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.655676 (E_RNA) where: Base-Base interactions energy: -344.523 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.929 local terms energy: -138.203350 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -420.020974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.020974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.534602 (E_RNA) where: Base-Base interactions energy: -308.577 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.090 local terms energy: -117.867064 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 6.514 (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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -411.602818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.602818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.781894 (E_RNA) where: Base-Base interactions energy: -302.186 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.208 local terms energy: -118.387845 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -590.615747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.615747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718184 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.001 local terms energy: -164.750149 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.562 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -573.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462446 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.025 local terms energy: -155.912184 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -570.897918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190093 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.011 local terms energy: -162.967759 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -52.189 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -565.904575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.904575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400057 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.001 local terms energy: -152.160284 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.967 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -524.245284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.215470 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -140.180 Base-Backbone interact. energy: 3.253 local terms energy: -142.478116 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -549.752371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.752371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.396527 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -159.913 Base-Backbone interact. energy: 1.817 local terms energy: -148.083265 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -504.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697254 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.074 local terms energy: -142.571122 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -473.971272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.971272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.177132 (E_RNA) where: Base-Base interactions energy: -351.077 where: short stacking energy: -135.198 Base-Backbone interact. energy: 0.401 local terms energy: -126.500850 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -449.561030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.561030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.678836 (E_RNA) where: Base-Base interactions energy: -340.581 where: short stacking energy: -132.653 Base-Backbone interact. energy: -0.655 local terms energy: -116.442184 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -430.691397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.691397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.533113 (E_RNA) where: Base-Base interactions energy: -318.810 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.051 local terms energy: -116.672109 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -577.959403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.959403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.228497 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.008 local terms energy: -153.701987 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.146 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -585.081849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819008 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.000 local terms energy: -163.354550 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.639 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -567.690662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547611 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.152611 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -571.497784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999939 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.001 local terms energy: -152.538854 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.827 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -556.754804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237899 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.042 local terms energy: -145.865803 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.262 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -520.022126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401629 (E_RNA) where: Base-Base interactions energy: -379.596 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.359 local terms energy: -140.831906 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -495.916730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.916730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.728533 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -136.753 Base-Backbone interact. energy: 2.629 local terms energy: -131.320808 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -40.585 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -469.299616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.299616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.895454 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.495 local terms energy: -130.252864 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -447.418906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.418906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.393745 (E_RNA) where: Base-Base interactions energy: -328.484 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.548 local terms energy: -122.361798 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -412.765446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.765446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.124869 (E_RNA) where: Base-Base interactions energy: -306.428 where: short stacking energy: -122.168 Base-Backbone interact. energy: 0.109 local terms energy: -119.806036 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 13.359 (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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -584.026483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406019 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.002 local terms energy: -167.039328 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -577.174490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.174490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627990 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -159.064067 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.292 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -572.853413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233965 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.001 local terms energy: -158.828310 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -566.609732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998360 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.006 local terms energy: -156.165096 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -564.884055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.884055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043535 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.006 local terms energy: -159.504457 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -516.095002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.536096 (E_RNA) where: Base-Base interactions energy: -378.575 where: short stacking energy: -142.460 Base-Backbone interact. energy: 0.194 local terms energy: -138.155216 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -493.784479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.784479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.495546 (E_RNA) where: Base-Base interactions energy: -377.317 where: short stacking energy: -142.687 Base-Backbone interact. energy: 1.776 local terms energy: -118.953669 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -474.360823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.360823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.140080 (E_RNA) where: Base-Base interactions energy: -353.047 where: short stacking energy: -134.066 Base-Backbone interact. energy: 0.411 local terms energy: -124.906474 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -456.959476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.959476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.353177 (E_RNA) where: Base-Base interactions energy: -345.337 where: short stacking energy: -122.375 Base-Backbone interact. energy: 0.243 local terms energy: -118.258699 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -410.901525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.901525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.604731 (E_RNA) where: Base-Base interactions energy: -308.150 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.325 local terms energy: -106.129478 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -593.255787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425474 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.163 local terms energy: -168.569792 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -52.888 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -577.475493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821481 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.123 local terms energy: -168.210303 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.775 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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -586.287337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.287337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507443 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -165.204116 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.581 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -560.075814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267006 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.001 local terms energy: -152.373233 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -556.949687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186384 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.000 local terms energy: -161.951713 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -509.128261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.128261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.394517 (E_RNA) where: Base-Base interactions energy: -367.502 where: short stacking energy: -135.096 Base-Backbone interact. energy: 2.024 local terms energy: -143.916571 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.431 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -510.150328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.150328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705590 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -130.893 Base-Backbone interact. energy: -0.482 local terms energy: -141.911233 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -38.488 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -485.226180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.226180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.024407 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.587 local terms energy: -121.911988 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -461.966163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.966163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355511 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -136.534 Base-Backbone interact. energy: -1.197 local terms energy: -121.409759 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 5.389 (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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -360.138718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.138718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159309 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -97.311 Base-Backbone interact. energy: -0.085 local terms energy: -111.983602 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 12.021 (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: 71 Temperature: 0.900000 Total energy: -585.210499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361677 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.001 local terms energy: -163.574332 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.645 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -579.878264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.878264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031192 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.001 local terms energy: -156.285539 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.507 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: 71 Temperature: 1.000000 Total energy: -579.035087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677594 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.000 local terms energy: -163.901454 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -564.087296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.087296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338796 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.001 local terms energy: -150.131591 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.133 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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -548.491365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103950 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.086 local terms energy: -147.175452 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -500.325580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.325580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.786261 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.284 local terms energy: -125.063482 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -42.285 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -502.925133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.925133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.539424 (E_RNA) where: Base-Base interactions energy: -382.634 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.678 local terms energy: -120.227492 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -35.386 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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -479.977042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.977042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608526 (E_RNA) where: Base-Base interactions energy: -356.288 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.396 local terms energy: -123.924731 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -37.500 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -484.228141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.228141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.522489 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -134.338 Base-Backbone interact. energy: 0.388 local terms energy: -128.191822 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -365.170591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.634978 (E_RNA) where: Base-Base interactions energy: -266.587 where: short stacking energy: -90.234 Base-Backbone interact. energy: 1.292 local terms energy: -109.339811 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -581.986113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.986113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.364321 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.001 local terms energy: -156.739955 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -586.140178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.140178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708061 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.004 local terms energy: -158.846204 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -52.233 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -569.884965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.857937 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.635 local terms energy: -163.270965 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -573.392048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829161 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.041 local terms energy: -163.673061 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.968 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -557.631678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.631678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931408 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -152.921 Base-Backbone interact. energy: 1.389 local terms energy: -155.906707 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.687 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -505.167471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.743618 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -142.403 Base-Backbone interact. energy: 2.386 local terms energy: -136.265829 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -495.926712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.926712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.630553 (E_RNA) where: Base-Base interactions energy: -365.389 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.904 local terms energy: -132.337905 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -38.030 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -495.672922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.672922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714748 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -137.055 Base-Backbone interact. energy: -1.108 local terms energy: -136.381711 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -479.687842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.687842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429324 (E_RNA) where: Base-Base interactions energy: -345.920 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.653 local terms energy: -135.856161 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -397.598648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.598648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.042965 (E_RNA) where: Base-Base interactions energy: -294.832 where: short stacking energy: -111.907 Base-Backbone interact. energy: -0.232 local terms energy: -112.978468 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -32.140 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -588.664676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.128416 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.263587 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -571.667916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.667916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993622 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.045 local terms energy: -160.946537 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.165 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -574.760941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064022 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.127 local terms energy: -162.899893 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -51.868 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -573.410191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.410191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.772116 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.013 local terms energy: -159.818182 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.508 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -551.343622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074701 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.013 local terms energy: -150.467497 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -511.653370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.653370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.485267 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.509 local terms energy: -136.439180 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -503.430567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.430567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.276978 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.866 local terms energy: -131.454891 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -482.570421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.570421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.896355 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -129.090 Base-Backbone interact. energy: 0.393 local terms energy: -135.021599 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -496.146381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.146381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.810352 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.722 local terms energy: -130.058630 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -404.749946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.749946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.308897 (E_RNA) where: Base-Base interactions energy: -293.386 where: short stacking energy: -98.490 Base-Backbone interact. energy: -2.431 local terms energy: -119.491409 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -574.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.696796 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.787 local terms energy: -160.482129 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -47.983 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -577.429980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.942749 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.293 local terms energy: -157.033924 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.663 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -571.759019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920700 (E_RNA) where: Base-Base interactions energy: -420.296 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -151.623434 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -571.456749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.976377 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.002 local terms energy: -160.662135 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -555.785626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.785626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069642 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.015 local terms energy: -147.109409 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -517.121511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.121511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.634791 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.837 local terms energy: -130.830438 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -39.317 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -503.423308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.423308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.007793 (E_RNA) where: Base-Base interactions energy: -363.391 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.445 local terms energy: -140.207618 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -496.786041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.786041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.339414 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -129.583 Base-Backbone interact. energy: 0.625 local terms energy: -134.733775 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -495.342616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.342616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.066556 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -147.479 Base-Backbone interact. energy: 1.595 local terms energy: -118.880301 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -418.662434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.662434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.528044 (E_RNA) where: Base-Base interactions energy: -315.078 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.588 local terms energy: -111.636698 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -588.123585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420241 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.594 local terms energy: -163.377941 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -577.537998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.537998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.939115 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.007 local terms energy: -162.146704 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.825 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -572.411647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.411647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636951 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.001 local terms energy: -161.229688 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.567 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -564.467275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.467275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958859 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.005 local terms energy: -159.811973 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.336 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -561.397296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.148327 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -155.158 Base-Backbone interact. energy: 0.712 local terms energy: -161.823935 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.954 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: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -519.763893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.763893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394191 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -136.693 Base-Backbone interact. energy: 0.397 local terms energy: -136.787348 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -38.828 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -501.540799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.035843 (E_RNA) where: Base-Base interactions energy: -361.993 where: short stacking energy: -134.699 Base-Backbone interact. energy: -0.630 local terms energy: -139.412233 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -41.006 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: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -498.573542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.573542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.796690 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.029 local terms energy: -137.096542 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -492.093717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.093717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198892 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.235 local terms energy: -119.804226 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -421.144587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.144587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.918387 (E_RNA) where: Base-Base interactions energy: -316.190 where: short stacking energy: -117.770 Base-Backbone interact. energy: 1.346 local terms energy: -115.133517 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -577.584601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.584601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889407 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.000 local terms energy: -160.164613 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.857 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -579.714392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970172 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.001 local terms energy: -156.358627 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -566.355553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588171 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.003 local terms energy: -156.980991 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.606 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -570.512198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.512198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846872 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.000 local terms energy: -160.394562 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -551.750459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.750459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865836 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.316 local terms energy: -153.307041 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -47.997 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -503.487034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.487034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743626 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -140.701 Base-Backbone interact. energy: 1.375 local terms energy: -135.673504 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.950 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -519.505837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.505837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.405311 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -148.508 Base-Backbone interact. energy: 0.469 local terms energy: -139.010078 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -42.130 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -496.319138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.065841 (E_RNA) where: Base-Base interactions energy: -356.694 where: short stacking energy: -131.306 Base-Backbone interact. energy: 2.788 local terms energy: -143.159003 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -40.412 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -497.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.735946 (E_RNA) where: Base-Base interactions energy: -376.884 where: short stacking energy: -142.233 Base-Backbone interact. energy: 0.920 local terms energy: -122.771829 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -38.535 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -447.177543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.177543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.624267 (E_RNA) where: Base-Base interactions energy: -317.671 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.565 local terms energy: -134.388550 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -583.282417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402791 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.239 local terms energy: -160.731465 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.843 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: 77 Temperature: 0.950000 Total energy: -576.554774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210582 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.002 local terms energy: -159.732396 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -568.285211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.285211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.714775 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.005 local terms energy: -156.050582 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -52.083 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -569.204103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334014 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.002 local terms energy: -152.507137 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -558.154005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555462 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.123 local terms energy: -150.174355 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.540 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -515.997990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.997990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.577935 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.015 local terms energy: -145.287680 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -42.364 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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -499.474324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.474324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.537675 (E_RNA) where: Base-Base interactions energy: -364.227 where: short stacking energy: -130.873 Base-Backbone interact. energy: 0.932 local terms energy: -137.243081 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -492.623573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.798394 (E_RNA) where: Base-Base interactions energy: -357.019 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.680 local terms energy: -137.099442 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -498.640624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.640624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.274483 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -142.392 Base-Backbone interact. energy: 1.070 local terms energy: -125.564683 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -34.288 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: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -503.358262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.358262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.888509 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.007 local terms energy: -122.988991 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -585.950811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.950811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094048 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.000 local terms energy: -165.573105 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.921 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -575.317547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698803 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.002 local terms energy: -158.311067 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -572.775879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.175785 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.004 local terms energy: -159.246151 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.342 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -566.036174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.867322 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.004 local terms energy: -154.178302 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -562.258879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721259 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.011 local terms energy: -156.650782 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.987 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -506.578733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.578733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072428 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.118 local terms energy: -128.895788 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -492.224069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.224069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.685325 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.186 local terms energy: -140.899247 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -496.866835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.866835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.050182 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -138.716 Base-Backbone interact. energy: 0.614 local terms energy: -127.347705 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.750 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -525.635892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.635892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.298292 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -153.562 Base-Backbone interact. energy: 0.208 local terms energy: -135.936403 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -45.544 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: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -472.843342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.843342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.737797 (E_RNA) where: Base-Base interactions energy: -348.048 where: short stacking energy: -124.454 Base-Backbone interact. energy: 0.334 local terms energy: -129.023624 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -594.861480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111399 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.122 local terms energy: -167.706515 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -51.825 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -579.113428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607446 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.001 local terms energy: -156.142099 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -571.149640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200959 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.005 local terms energy: -153.062314 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -544.967985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.430426 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.004 local terms energy: -148.171304 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.008 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -557.549152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863141 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.001 local terms energy: -153.240332 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -499.938419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.876925 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.804 local terms energy: -139.774002 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -499.520786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.520786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547399 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -136.854 Base-Backbone interact. energy: 2.335 local terms energy: -135.443211 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -39.602 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -542.863297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.863297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.190982 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.009 local terms energy: -144.450609 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -475.447132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.447132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.477865 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -133.444 Base-Backbone interact. energy: 0.476 local terms energy: -117.602190 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -38.783 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: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -466.916234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.916234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.588138 (E_RNA) where: Base-Base interactions energy: -341.386 where: short stacking energy: -128.853 Base-Backbone interact. energy: -0.177 local terms energy: -130.024699 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -583.126760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383372 (E_RNA) where: Base-Base interactions energy: -421.715 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.239 local terms energy: -161.428505 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -574.420880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576553 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.009 local terms energy: -154.291940 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -582.896838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599101 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.000 local terms energy: -160.097175 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.148 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -553.539955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.539955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040634 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.005 local terms energy: -148.443902 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.213 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -515.862364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.862364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.834596 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.785 local terms energy: -138.896680 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -553.942488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.349863 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.240 local terms energy: -153.738036 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.718 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -540.333820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.609333 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.017 local terms energy: -141.790485 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -494.651868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.651868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.827446 (E_RNA) where: Base-Base interactions energy: -364.138 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.017 local terms energy: -135.610231 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -487.599830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.599830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.418291 (E_RNA) where: Base-Base interactions energy: -354.569 where: short stacking energy: -132.318 Base-Backbone interact. energy: -1.721 local terms energy: -135.127523 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -474.486905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.486905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.494122 (E_RNA) where: Base-Base interactions energy: -361.480 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.123 local terms energy: -114.891034 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -582.320544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629567 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.004 local terms energy: -161.323508 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -579.801717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908775 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.576 local terms energy: -157.031104 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.881 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -577.558555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940417 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.001 local terms energy: -165.514180 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -49.211 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -561.289728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570307 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.282 local terms energy: -152.202909 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -513.415806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.415806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.631598 (E_RNA) where: Base-Base interactions energy: -371.537 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.506 local terms energy: -143.588289 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -548.214266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.214266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709325 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.006 local terms energy: -148.530010 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -46.847 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -545.688936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.688936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038124 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.017 local terms energy: -150.321840 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.331 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -501.708260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.708260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.227907 (E_RNA) where: Base-Base interactions energy: -371.014 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.059 local terms energy: -131.155303 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -42.567 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -489.761543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.761543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934649 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -136.805 Base-Backbone interact. energy: 3.018 local terms energy: -131.851463 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 5.173 (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: 81 Temperature: 1.350000 Total energy: -483.394087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.394087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.612486 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -132.475 Base-Backbone interact. energy: 0.819 local terms energy: -128.669140 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -594.257256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508884 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.279 local terms energy: -172.629542 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -48.988 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -584.889316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123142 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.001 local terms energy: -164.238833 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -51.793 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -567.363400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846082 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.002 local terms energy: -152.771235 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.696 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: 82 Temperature: 1.050000 Total energy: -565.114777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414199 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.213 local terms energy: -146.484783 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -561.118804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.530754 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.001 local terms energy: -152.808051 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.215 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -501.540411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763365 (E_RNA) where: Base-Base interactions energy: -374.742 where: short stacking energy: -141.427 Base-Backbone interact. energy: 2.542 local terms energy: -132.563999 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 3.223 (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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -532.456160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.456160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.103697 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.004 local terms energy: -148.768004 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -42.934 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -541.863288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.863288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.922356 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.007 local terms energy: -156.052790 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.033 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -487.522327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.522327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.630462 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -130.927 Base-Backbone interact. energy: 0.189 local terms energy: -128.978151 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -468.601196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.601196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.781472 (E_RNA) where: Base-Base interactions energy: -342.294 where: short stacking energy: -130.724 Base-Backbone interact. energy: -1.180 local terms energy: -128.307409 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -40.392 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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -588.993370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228703 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.001 local terms energy: -170.932405 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.885 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -569.616110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026081 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -161.234 Base-Backbone interact. energy: 0.018 local terms energy: -153.678579 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -583.602245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.602245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033593 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.004 local terms energy: -164.107064 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -53.404 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -575.708420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.979177 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.001 local terms energy: -152.079951 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -554.912628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.344258 (E_RNA) where: Base-Base interactions energy: -408.618 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.002 local terms energy: -146.724239 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -521.965705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.965705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.227717 (E_RNA) where: Base-Base interactions energy: -381.189 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.039 local terms energy: -142.000046 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -43.934 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: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -494.364917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.364917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.791269 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -133.973 Base-Backbone interact. energy: 4.727 local terms energy: -139.002190 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -534.452095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709491 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.119 local terms energy: -145.138861 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -477.314487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.314487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.642850 (E_RNA) where: Base-Base interactions energy: -351.449 where: short stacking energy: -129.529 Base-Backbone interact. energy: 2.575 local terms energy: -129.768646 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -464.789670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.789670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.831146 (E_RNA) where: Base-Base interactions energy: -350.709 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.705 local terms energy: -114.417234 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -588.437648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.437648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479487 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.042 local terms energy: -167.278811 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -566.686157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969475 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.003 local terms energy: -156.690179 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -569.857355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.029815 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.004 local terms energy: -160.693656 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -51.528 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -568.873603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.873603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.173809 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.000 local terms energy: -157.291863 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.861 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: 84 Temperature: 1.100000 Total energy: -561.159156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567244 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.008 local terms energy: -153.405239 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -48.069 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: 84 Temperature: 1.150000 Total energy: -514.392672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.392672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.984318 (E_RNA) where: Base-Base interactions energy: -378.254 where: short stacking energy: -142.926 Base-Backbone interact. energy: 0.775 local terms energy: -137.504852 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -542.957566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.957566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.509199 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.003 local terms energy: -152.882244 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -496.144155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.144155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.370972 (E_RNA) where: Base-Base interactions energy: -372.262 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.238 local terms energy: -127.870803 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -476.627552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.627552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.452351 (E_RNA) where: Base-Base interactions energy: -348.403 where: short stacking energy: -132.621 Base-Backbone interact. energy: 0.006 local terms energy: -129.054520 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -461.697175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.697175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.291222 (E_RNA) where: Base-Base interactions energy: -344.270 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.350 local terms energy: -120.670720 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -37.441 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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -584.978687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334005 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -164.416637 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.798 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -582.258270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.743088 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -159.348448 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -560.970634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.911587 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.197 local terms energy: -156.837860 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -559.846157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.859509 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.151 local terms energy: -150.738618 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -559.398153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.740490 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.003 local terms energy: -158.043837 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -51.953 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: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -551.502631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029812 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.002 local terms energy: -158.657179 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -532.435634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.435634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.785539 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.212 local terms energy: -140.506971 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -42.821 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -497.739265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.739265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.509144 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -140.637 Base-Backbone interact. energy: 0.641 local terms energy: -125.878034 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -483.687195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.687195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.153427 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -134.327 Base-Backbone interact. energy: 1.628 local terms energy: -124.882053 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -474.978335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.978335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471181 (E_RNA) where: Base-Base interactions energy: -354.404 where: short stacking energy: -130.734 Base-Backbone interact. energy: 2.112 local terms energy: -123.179773 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -40.036 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: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -586.180177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675725 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.003 local terms energy: -170.319465 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -578.136941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.343356 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.001 local terms energy: -161.894326 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -567.204825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604300 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.518 local terms energy: -156.619486 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.336 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -561.645483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.645483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.863737 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.001 local terms energy: -154.905641 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -47.005 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -565.188701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.475815 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.012 local terms energy: -162.996459 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.130 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -558.964395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257565 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.004 local terms energy: -140.464326 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -527.043594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.043594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770478 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -148.501 Base-Backbone interact. energy: 6.523 local terms energy: -145.895739 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -42.455 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -483.893195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.893195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636825 (E_RNA) where: Base-Base interactions energy: -352.882 where: short stacking energy: -129.324 Base-Backbone interact. energy: 0.590 local terms energy: -134.344421 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. 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: -484.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892936 (E_RNA) where: Base-Base interactions energy: -351.090 where: short stacking energy: -137.206 Base-Backbone interact. energy: 0.930 local terms energy: -134.732654 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -40.516 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: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -464.940997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.940997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.619547 (E_RNA) where: Base-Base interactions energy: -349.077 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.086 local terms energy: -117.456788 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -586.825036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444288 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.002 local terms energy: -166.964066 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.793 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: 87 Temperature: 0.950000 Total energy: -579.785961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007406 (E_RNA) where: Base-Base interactions energy: -413.374 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.001 local terms energy: -166.632682 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -49.625 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -570.578965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008003 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.124 local terms energy: -161.465753 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -558.698082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065232 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.003 local terms energy: -160.939980 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -46.783 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -550.584369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.046997 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.002 local terms energy: -152.162902 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.392 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -535.799829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.799829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178955 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.307 local terms energy: -134.393197 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.138 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -552.692612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.692612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204810 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.007 local terms energy: -146.070504 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -47.145 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -498.954784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.386051 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -135.849 Base-Backbone interact. energy: -0.200 local terms energy: -136.314329 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -480.369308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.369308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.540833 (E_RNA) where: Base-Base interactions energy: -361.213 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.983 local terms energy: -121.344759 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -462.736443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.736443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.548821 (E_RNA) where: Base-Base interactions energy: -354.348 where: short stacking energy: -126.619 Base-Backbone interact. energy: 0.769 local terms energy: -109.970289 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -582.319021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.319021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641737 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.003 local terms energy: -168.741123 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.220 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -575.390400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000059 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -155.848674 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -563.033965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562276 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.003 local terms energy: -155.914392 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -565.864997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.864997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909299 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.589 local terms energy: -152.871686 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -564.258028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347005 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.041 local terms energy: -151.359683 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -541.540068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009022 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.051 local terms energy: -145.357577 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -47.280 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -549.486581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.896852 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.280 local terms energy: -158.400332 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.236 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -507.368326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.368326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969721 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -129.292 Base-Backbone interact. energy: 0.213 local terms energy: -139.877664 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -38.818 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: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -460.895891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.895891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.686822 (E_RNA) where: Base-Base interactions energy: -342.552 where: short stacking energy: -126.531 Base-Backbone interact. energy: -0.080 local terms energy: -122.055147 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 3.791 (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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -466.619967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.925810 (E_RNA) where: Base-Base interactions energy: -340.520 where: short stacking energy: -129.811 Base-Backbone interact. energy: 2.978 local terms energy: -131.384616 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -579.788283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265450 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -167.549199 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.140 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -576.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806246 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.000 local terms energy: -165.543530 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -566.252776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451595 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.001 local terms energy: -156.216114 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -567.721051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002260 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.156 local terms energy: -154.829163 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -564.073408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458212 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.019 local terms energy: -158.804841 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -552.346110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804345 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.000 local terms energy: -156.083239 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.872 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -549.144628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.508251 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.007 local terms energy: -153.860323 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -506.740171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.740171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.379088 (E_RNA) where: Base-Base interactions energy: -372.305 where: short stacking energy: -141.435 Base-Backbone interact. energy: 2.686 local terms energy: -137.760051 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.378 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -458.330168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.330168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.759553 (E_RNA) where: Base-Base interactions energy: -347.072 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.322 local terms energy: -116.365477 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -471.559501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.559501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.605465 (E_RNA) where: Base-Base interactions energy: -346.964 where: short stacking energy: -126.870 Base-Backbone interact. energy: -1.401 local terms energy: -124.239887 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -39.896 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: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -584.195061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709713 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.000 local terms energy: -163.203266 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -591.656544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.876291 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.001 local terms energy: -166.119546 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.880 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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -573.257242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730235 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.172 local terms energy: -164.042233 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -558.942295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.942295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.070488 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.002 local terms energy: -143.030349 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -576.825285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949637 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.044 local terms energy: -157.225671 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -541.091578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.091578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.264620 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -128.707403 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -543.356889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.585559 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.008 local terms energy: -143.624316 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.237 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -485.523893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.523893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.402553 (E_RNA) where: Base-Base interactions energy: -363.351 where: short stacking energy: -133.096 Base-Backbone interact. energy: -1.372 local terms energy: -121.680152 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -495.782786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.782786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.041738 (E_RNA) where: Base-Base interactions energy: -368.507 where: short stacking energy: -133.083 Base-Backbone interact. energy: 1.875 local terms energy: -131.409267 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -453.449830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.449830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.641766 (E_RNA) where: Base-Base interactions energy: -336.785 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.971 local terms energy: -119.885186 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -585.647763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.647763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.807145 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.002 local terms energy: -165.304192 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -51.499 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -576.880126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140113 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.055220 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.874 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -570.946317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.755284 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.617 local terms energy: -161.881083 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -559.700627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918455 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.004 local terms energy: -158.735638 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -46.722 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -548.704965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.704965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.817710 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.302 local terms energy: -148.679748 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -47.790 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -551.361758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681329 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.005 local terms energy: -147.942489 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -50.708 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -537.867799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.867799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255644 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.471 local terms energy: -145.446581 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.290 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: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -494.724508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.724508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.757451 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -142.385 Base-Backbone interact. energy: 0.686 local terms energy: -112.577100 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -8.682 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -39.149 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -476.591833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.591833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.680935 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -127.884 Base-Backbone interact. energy: 2.142 local terms energy: -124.181444 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -462.323975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.323975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.018473 (E_RNA) where: Base-Base interactions energy: -351.554 where: short stacking energy: -130.496 Base-Backbone interact. energy: 0.466 local terms energy: -114.930567 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -585.545802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002006 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.005 local terms energy: -163.246200 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.762 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -584.429080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.429080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579999 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.045 local terms energy: -159.913051 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.844 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -565.930296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290856 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.021 local terms energy: -160.435399 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -572.757489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.949030 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.415 local terms energy: -162.027889 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -558.576544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040165 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.008 local terms energy: -146.431969 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -550.322306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.322306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015815 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.003 local terms energy: -151.131554 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.694 (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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -549.958465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052209 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.003 local terms energy: -157.363323 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -502.410525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.410525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.318066 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.264 local terms energy: -138.670709 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -474.804965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.804965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.712802 (E_RNA) where: Base-Base interactions energy: -332.268 where: short stacking energy: -115.503 Base-Backbone interact. energy: 0.617 local terms energy: -146.061936 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -39.260 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -468.516229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.516229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.167443 (E_RNA) where: Base-Base interactions energy: -347.914 where: short stacking energy: -128.079 Base-Backbone interact. energy: -1.468 local terms energy: -120.785921 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -592.094476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.094476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240913 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.000 local terms energy: -177.760709 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -52.036 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -572.319907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469884 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.004 local terms energy: -166.762014 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -575.122345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.122345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419225 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.008 local terms energy: -159.455318 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -570.504182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803508 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.044 local terms energy: -155.188281 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -555.567905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953631 (E_RNA) where: Base-Base interactions energy: -403.542 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.002 local terms energy: -152.410108 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.333 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -563.858569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146647 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.001 local terms energy: -155.546302 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.300 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: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -540.876014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.876014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.232898 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.007 local terms energy: -147.137802 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -491.920431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.920431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.267454 (E_RNA) where: Base-Base interactions energy: -369.941 where: short stacking energy: -142.570 Base-Backbone interact. energy: 1.400 local terms energy: -124.726411 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -478.693539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.693539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628318 (E_RNA) where: Base-Base interactions energy: -347.426 where: short stacking energy: -131.998 Base-Backbone interact. energy: -0.062 local terms energy: -136.140386 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -452.604709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.875409 (E_RNA) where: Base-Base interactions energy: -329.689 where: short stacking energy: -120.110 Base-Backbone interact. energy: 0.623 local terms energy: -124.808760 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -587.973627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.310277 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.000 local terms energy: -169.347320 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.769 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -576.069974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361778 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.008 local terms energy: -151.995260 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -50.162 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -574.740634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067577 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.001 local terms energy: -161.331118 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -555.526031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.915714 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.006 local terms energy: -145.041860 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.615 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -558.050222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.599026 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.008 local terms energy: -152.212933 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -560.800992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.800992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885640 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.001 local terms energy: -150.615496 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -542.678111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.741886 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.010 local terms energy: -155.955130 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -487.781397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.781397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.823979 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -130.892 Base-Backbone interact. energy: 1.727 local terms energy: -138.802736 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -493.444721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.444721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264422 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -127.573 Base-Backbone interact. energy: 0.840 local terms energy: -127.941876 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -41.233 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: 94 Temperature: 1.350000 Total energy: -465.658681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.658681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.896973 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.520 local terms energy: -129.959410 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -588.234446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698690 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.016 local terms energy: -164.205001 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -577.693649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915320 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.009 local terms energy: -162.940790 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.773 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -563.051477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.051477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.295703 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.287 local terms energy: -156.145017 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -564.810087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.810087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850098 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.001 local terms energy: -151.655981 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -559.906445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.906445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261788 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.017 local terms energy: -154.945690 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -545.681901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.681901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875772 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.012 local terms energy: -145.678931 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -556.182247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.182247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494492 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.000 local terms energy: -150.958834 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.545 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -499.537907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.537907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.104165 (E_RNA) where: Base-Base interactions energy: -371.193 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.261 local terms energy: -128.650375 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -495.949570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.949570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.173142 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -134.111 Base-Backbone interact. energy: 0.696 local terms energy: -129.074293 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -469.451395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.451395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.896088 (E_RNA) where: Base-Base interactions energy: -343.719 where: short stacking energy: -128.465 Base-Backbone interact. energy: 0.021 local terms energy: -129.198281 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -588.057082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526014 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.001 local terms energy: -167.483191 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -578.150671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743796 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.019 local terms energy: -170.529172 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -568.502537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.502537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735131 (E_RNA) where: Base-Base interactions energy: -407.255 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.394 local terms energy: -161.086075 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -47.540 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -557.574767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.574767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716147 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.283 local terms energy: -153.290203 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -47.421 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -546.319529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.319529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.549026 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.032 local terms energy: -151.714037 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -548.971679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.329277 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.001 local terms energy: -147.251388 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.358 (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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -547.436717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903679 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.001 local terms energy: -139.227994 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -47.093 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: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -491.058575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.058575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.571319 (E_RNA) where: Base-Base interactions energy: -354.709 where: short stacking energy: -126.095 Base-Backbone interact. energy: 1.060 local terms energy: -137.922781 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -41.073 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: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -472.922081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.922081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.681286 (E_RNA) where: Base-Base interactions energy: -344.196 where: short stacking energy: -129.210 Base-Backbone interact. energy: 1.053 local terms energy: -132.539051 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -479.903147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.903147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.122194 (E_RNA) where: Base-Base interactions energy: -358.481 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.393 local terms energy: -126.247919 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -597.523996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920331 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.002 local terms energy: -175.949970 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -52.919 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: 97 Temperature: 0.950000 Total energy: -577.978835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327713 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.004 local terms energy: -162.877181 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.116201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194741 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.244 local terms energy: -157.635286 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -572.257575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542587 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.001 local terms energy: -161.444816 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -568.990845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414388 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.002 local terms energy: -153.765027 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.300 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -549.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810429 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.002 local terms energy: -150.947688 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -540.961866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.961866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303567 (E_RNA) where: Base-Base interactions energy: -395.250 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.004 local terms energy: -146.049936 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.589 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -498.851688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.851688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.142275 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -135.452 Base-Backbone interact. energy: 0.696 local terms energy: -126.797709 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -36.243 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -479.540900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.540900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.192798 (E_RNA) where: Base-Base interactions energy: -358.133 where: short stacking energy: -130.976 Base-Backbone interact. energy: 0.308 local terms energy: -126.367580 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -472.922728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.922728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.658275 (E_RNA) where: Base-Base interactions energy: -344.722 where: short stacking energy: -115.738 Base-Backbone interact. energy: -0.329 local terms energy: -128.607598 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -39.647 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: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -588.767378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033169 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.211 local terms energy: -170.878174 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.267 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: 98 Temperature: 0.950000 Total energy: -576.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.582682 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.122 local terms energy: -156.563426 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.532 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -569.814600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.331852 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.008 local terms energy: -157.589593 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -569.279518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.572568 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.895465 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.253 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -560.907896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.907896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284577 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.006 local terms energy: -146.558085 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -549.676515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.676515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.994977 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.002 local terms energy: -143.169831 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -508.673741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.673741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.112793 (E_RNA) where: Base-Base interactions energy: -372.198 where: short stacking energy: -136.659 Base-Backbone interact. energy: 1.022 local terms energy: -138.871050 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -535.719125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.719125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693064 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.002 local terms energy: -136.621623 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -480.768898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.768898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.737593 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.042 local terms energy: -121.652809 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -473.313319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.313319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.828853 (E_RNA) where: Base-Base interactions energy: -353.265 where: short stacking energy: -135.840 Base-Backbone interact. energy: 2.287 local terms energy: -126.850277 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -586.355237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.355237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734653 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.001 local terms energy: -164.777010 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -569.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516906 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.001 local terms energy: -152.519145 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.232 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -575.345643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881888 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.003 local terms energy: -157.417158 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -552.491169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.491169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861163 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.005 local terms energy: -151.051865 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -554.812548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.812548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448747 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.603 local terms energy: -152.734090 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -46.668 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -540.030179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.030179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549655 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.004 local terms energy: -152.151948 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -498.582033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.582033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.350349 (E_RNA) where: Base-Base interactions energy: -364.455 where: short stacking energy: -138.999 Base-Backbone interact. energy: 3.729 local terms energy: -138.624814 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -545.137725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.137725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.740513 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.630 local terms energy: -147.993987 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.218 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -465.208602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.208602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.301624 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.320 local terms energy: -122.902831 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -484.941697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.941697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920669 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -137.497 Base-Backbone interact. energy: 4.030 local terms energy: -123.480458 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -582.563810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938236 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.041 local terms energy: -160.706077 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -47.710 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -576.162878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283472 (E_RNA) where: Base-Base interactions energy: -410.496 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.009 local terms energy: -165.778170 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -575.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384217 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.017 local terms energy: -157.355523 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -558.191840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549657 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.003 local terms energy: -151.223049 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -562.486280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803819 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.002 local terms energy: -156.547805 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -544.394933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.080294 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.006 local terms energy: -165.487775 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -45.061 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -545.761217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981942 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.005 local terms energy: -147.864903 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -489.612265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.612265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.904929 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.804 local terms energy: -124.865987 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 1.293 (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: 100 Temperature: 1.300000 Total energy: -484.169697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.169697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.934354 (E_RNA) where: Base-Base interactions energy: -361.335 where: short stacking energy: -134.012 Base-Backbone interact. energy: 0.073 local terms energy: -126.671903 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -475.544351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.544351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008311 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -133.810 Base-Backbone interact. energy: 0.930 local terms energy: -118.968579 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -38.029 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -586.305643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.305643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513092 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.003 local terms energy: -161.039978 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -51.996 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: 101 Temperature: 0.950000 Total energy: -576.852444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297518 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.005 local terms energy: -159.799961 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -578.396406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764172 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.157 local terms energy: -157.238755 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -52.228 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: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -563.550902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799599 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.001 local terms energy: -158.186069 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -50.290 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -559.324676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516846 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.122 local terms energy: -158.857381 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.256 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -555.691523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985791 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.001 local terms energy: -157.443321 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -528.208356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.875087 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.001 local terms energy: -145.236525 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -45.050 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -492.518596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.518596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.125530 (E_RNA) where: Base-Base interactions energy: -353.188 where: short stacking energy: -122.128 Base-Backbone interact. energy: -0.540 local terms energy: -139.397494 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -483.372969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.372969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.193813 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -129.817 Base-Backbone interact. energy: 0.215 local terms energy: -128.400144 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -467.621305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.621305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.413752 (E_RNA) where: Base-Base interactions energy: -353.066 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.055 local terms energy: -117.292748 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -581.168607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227967 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.003 local terms energy: -162.019027 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -577.095437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262006 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.004 local terms energy: -153.185257 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -576.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392329 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.660 local terms energy: -158.626305 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -51.512 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: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -562.487526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807512 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.433406 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -558.629896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.629896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450287 (E_RNA) where: Base-Base interactions energy: -399.211 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.174 local terms energy: -160.065225 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.656 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -552.084238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.084238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771500 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.245 local terms energy: -147.869392 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -47.980 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: 102 Temperature: 1.200000 Total energy: -525.020852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.020852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807708 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.165 local terms energy: -132.390702 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -51.638 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -488.001878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.001878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490175 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -134.503 Base-Backbone interact. energy: 2.849 local terms energy: -126.846188 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -473.843118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.843118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.221041 (E_RNA) where: Base-Base interactions energy: -346.449 where: short stacking energy: -131.178 Base-Backbone interact. energy: 1.351 local terms energy: -130.122909 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -36.397 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -454.166063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.166063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.978130 (E_RNA) where: Base-Base interactions energy: -327.924 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.982 local terms energy: -133.656386 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -583.663716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911334 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.000 local terms energy: -168.544861 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -27.411 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -578.634685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359445 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.174 local terms energy: -154.539970 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.791 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -569.347910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.347910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737893 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.001 local terms energy: -161.282805 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -573.462087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787203 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.002 local terms energy: -156.690221 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -556.922423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253960 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.001 local terms energy: -155.598774 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.658 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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -539.833658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.833658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.192540 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.034 local terms energy: -143.200861 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -551.929641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.929641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416070 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.004 local terms energy: -157.401819 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.688 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: 103 Temperature: 1.250000 Total energy: -499.592632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.592632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.006316 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.037 local terms energy: -132.545434 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -37.103 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -490.400541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.939516 (E_RNA) where: Base-Base interactions energy: -345.457 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.052 local terms energy: -146.430971 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -462.729725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.729725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.370235 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -118.792 Base-Backbone interact. energy: -0.066 local terms energy: -121.450055 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -586.001867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187450 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.003 local terms energy: -169.838711 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.434 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -577.776368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.969729 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.012 local terms energy: -150.806154 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -576.148269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.148269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349638 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.026 local terms energy: -160.838165 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.712 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -568.417278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588576 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.003 local terms energy: -142.793114 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.947 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -544.070351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923790 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.270 local terms energy: -138.108202 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -567.893758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314753 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.001 local terms energy: -152.266428 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.667 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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -546.311828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.311828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201824 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -153.637 Base-Backbone interact. energy: 0.123 local terms energy: -155.548767 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -481.581920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.581920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.534555 (E_RNA) where: Base-Base interactions energy: -360.964 where: short stacking energy: -139.558 Base-Backbone interact. energy: 0.186 local terms energy: -121.757108 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -471.705529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.705529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.611680 (E_RNA) where: Base-Base interactions energy: -345.756 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.097 local terms energy: -130.349326 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -470.181351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.181351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.281341 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -129.551 Base-Backbone interact. energy: 2.394 local terms energy: -118.149792 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -586.948381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.948381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478304 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.000 local terms energy: -169.641304 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -584.121704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191053 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.001 local terms energy: -155.463739 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -570.285669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442110 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.004 local terms energy: -155.648210 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.888 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -556.744295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.744295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.281194 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.008 local terms energy: -153.120205 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.656 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -557.896610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.896610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382649 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.003 local terms energy: -148.581966 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.455 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -547.297211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.297211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450466 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.003 local terms energy: -148.731604 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -550.091756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.277142 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.215 local terms energy: -144.288647 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -490.982472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.982472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.477623 (E_RNA) where: Base-Base interactions energy: -363.242 where: short stacking energy: -143.145 Base-Backbone interact. energy: 0.193 local terms energy: -129.428982 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -487.426940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.426940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.696628 (E_RNA) where: Base-Base interactions energy: -368.287 where: short stacking energy: -129.614 Base-Backbone interact. energy: -0.175 local terms energy: -119.234954 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -485.147839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.147839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.114316 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -125.333 Base-Backbone interact. energy: 1.163 local terms energy: -139.436169 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -580.625688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.625688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976948 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.290 local terms energy: -161.853640 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -577.370045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492638 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.004 local terms energy: -156.615007 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -572.720285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741549 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.008 local terms energy: -160.031541 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -567.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553868 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.003 local terms energy: -156.124771 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -571.381682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837836 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.127 local terms energy: -147.650802 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.759 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -553.205716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.629597 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.436 local terms energy: -146.056722 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -559.057179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.057179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206590 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.002 local terms energy: -160.866650 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -493.057152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.057152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.842294 (E_RNA) where: Base-Base interactions energy: -359.399 where: short stacking energy: -142.342 Base-Backbone interact. energy: -1.840 local terms energy: -132.603507 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -477.965062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.965062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.316065 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -132.899 Base-Backbone interact. energy: 3.694 local terms energy: -135.160864 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 5.351 (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: 106 Temperature: 1.350000 Total energy: -471.222079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.222079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.903907 (E_RNA) where: Base-Base interactions energy: -352.513 where: short stacking energy: -131.236 Base-Backbone interact. energy: 2.118 local terms energy: -121.508846 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -39.236 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -584.815248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192231 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.240 local terms energy: -160.440377 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -579.962011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.699759 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -163.899 Base-Backbone interact. energy: 0.120 local terms energy: -158.456455 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -566.104598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.104598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269426 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.122 local terms energy: -150.669078 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -562.159465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.159465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731837 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.002 local terms energy: -147.261088 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -50.121 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -544.169987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.169987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550945 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.004 local terms energy: -140.994656 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -566.094227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551071 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.003 local terms energy: -155.105631 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -547.890493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800545 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.002 local terms energy: -150.738851 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -480.630584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.630584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.487354 (E_RNA) where: Base-Base interactions energy: -353.962 where: short stacking energy: -127.987 Base-Backbone interact. energy: 0.494 local terms energy: -128.019497 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -469.293546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535331 (E_RNA) where: Base-Base interactions energy: -355.910 where: short stacking energy: -129.830 Base-Backbone interact. energy: 0.189 local terms energy: -114.813953 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -9.138 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -501.035783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.012656 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.039 local terms energy: -135.752285 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -572.248065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.248065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467306 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.590 local terms energy: -159.620863 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.707 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -576.552376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.820600 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.000 local terms energy: -161.714905 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.905 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -572.154378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.481839 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.041 local terms energy: -157.603075 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -564.498326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068763 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.292 local terms energy: -152.496992 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -561.956849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625950 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.000 local terms energy: -158.004561 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.795 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -548.528985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.528985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.067107 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.213 local terms energy: -150.707065 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -549.470684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.993659 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.001 local terms energy: -152.478705 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.311 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: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -491.558908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.558908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.501835 (E_RNA) where: Base-Base interactions energy: -358.888 where: short stacking energy: -131.526 Base-Backbone interact. energy: -1.000 local terms energy: -134.613564 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -499.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.391927 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.267 local terms energy: -120.616211 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -41.093 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -454.586229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.586229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.995365 (E_RNA) where: Base-Base interactions energy: -325.518 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.502 local terms energy: -131.975425 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -583.210857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.210857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533075 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.005 local terms energy: -156.436705 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -581.102581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.102581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.263988 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.010 local terms energy: -164.594409 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -585.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253877 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.000 local terms energy: -167.447411 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -52.417 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: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -572.388668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.388668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.558125 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.001 local terms energy: -159.256236 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.797 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: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -543.518410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.518410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377954 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.226 local terms energy: -145.017121 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -49.552 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -547.513962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765737 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.000 local terms energy: -145.656429 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -549.643147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.643147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022389 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.100 local terms energy: -149.399986 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -513.764316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154848 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.297 local terms energy: -136.309767 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -470.270305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.270305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.338786 (E_RNA) where: Base-Base interactions energy: -349.134 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.366 local terms energy: -121.839461 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -34.688 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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -458.290193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.290193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.392905 (E_RNA) where: Base-Base interactions energy: -342.392 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.104 local terms energy: -120.896768 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -586.273079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714026 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.020 local terms energy: -163.070530 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.735 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -580.631943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978932 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.002 local terms energy: -162.361397 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -582.422578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681333 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.001 local terms energy: -155.760201 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -575.996032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636617 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.001 local terms energy: -158.436976 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -52.143 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: 110 Temperature: 1.100000 Total energy: -546.285031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658454 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.163 local terms energy: -143.895928 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -556.003101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.003101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276681 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.001 local terms energy: -138.393809 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -544.064351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.248896 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.043 local terms energy: -141.792729 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -513.751178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.327014 (E_RNA) where: Base-Base interactions energy: -378.529 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.042 local terms energy: -135.755598 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -41.115 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: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -480.073568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.073568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.745989 (E_RNA) where: Base-Base interactions energy: -349.122 where: short stacking energy: -116.674 Base-Backbone interact. energy: 0.124 local terms energy: -131.748035 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -39.349 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -450.442922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.103304 (E_RNA) where: Base-Base interactions energy: -325.362 where: short stacking energy: -121.644 Base-Backbone interact. energy: 0.486 local terms energy: -129.227364 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -582.946392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069048 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.008 local terms energy: -165.525407 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.813 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -584.298246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.298246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633807 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.005 local terms energy: -158.774596 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -49.293 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -572.814600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.814600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862679 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -156.960155 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -566.682349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949033 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.000 local terms energy: -157.448948 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -557.875845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180146 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.001 local terms energy: -149.785534 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -50.285 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: 111 Temperature: 1.150000 Total energy: -552.156620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180484 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.122 local terms energy: -152.321150 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -542.703362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330293 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.001 local terms energy: -144.500326 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.353 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: 111 Temperature: 1.250000 Total energy: -491.293380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.293380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.839223 (E_RNA) where: Base-Base interactions energy: -367.634 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.582 local terms energy: -123.622515 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -38.524 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: 111 Temperature: 1.300000 Total energy: -486.557907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.557907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.174666 (E_RNA) where: Base-Base interactions energy: -364.810 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.606 local terms energy: -121.758563 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -37.383 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -465.451428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.451428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.563204 (E_RNA) where: Base-Base interactions energy: -340.419 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.078 local terms energy: -126.065977 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -38.035 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -585.211879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497119 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.003 local terms energy: -165.067468 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -51.034 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -586.504414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.504414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554748 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.001 local terms energy: -165.579509 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -568.627905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377289 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.046 local terms energy: -153.230528 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -570.602709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.602709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834268 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.004 local terms energy: -152.126298 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -555.427618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.427618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701352 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.001 local terms energy: -149.468619 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -50.911 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -547.737007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.737007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141879 (E_RNA) where: Base-Base interactions energy: -404.470 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.023 local terms energy: -143.648216 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.000 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -550.327468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613608 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.002 local terms energy: -145.019699 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -480.678940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.678940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.999858 (E_RNA) where: Base-Base interactions energy: -351.696 where: short stacking energy: -126.861 Base-Backbone interact. energy: 3.304 local terms energy: -135.608142 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -519.337617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.337617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.726682 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.016 local terms energy: -147.830356 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.088 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -457.763759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.763759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.236202 (E_RNA) where: Base-Base interactions energy: -334.901 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.685 local terms energy: -127.650239 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -583.163238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.163238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.621064 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.004 local terms energy: -158.108414 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -572.601778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.601778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112483 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.003 local terms energy: -151.129203 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -576.290513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436738 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.003 local terms energy: -156.800277 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.266 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: 113 Temperature: 1.050000 Total energy: -560.344186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672418 (E_RNA) where: Base-Base interactions energy: -405.977 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.004 local terms energy: -154.691209 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -554.723321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306170 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.006 local terms energy: -149.792696 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.940 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -548.402508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.402508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781516 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.158 local terms energy: -143.038202 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -539.753691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.753691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.144533 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.636 local terms energy: -142.797506 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.598 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -545.612536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.280974 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.003 local terms energy: -140.227552 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.638 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: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -489.298475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.298475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.770289 (E_RNA) where: Base-Base interactions energy: -358.556 where: short stacking energy: -130.364 Base-Backbone interact. energy: -0.065 local terms energy: -131.149880 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -461.437243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.437243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089358 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -119.215 Base-Backbone interact. energy: -0.885 local terms energy: -117.151626 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -34.168 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -584.444939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655913 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.003 local terms energy: -167.555860 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -577.508822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.508822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642557 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.002 local terms energy: -154.943638 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.333 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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -583.140032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317587 (E_RNA) where: Base-Base interactions energy: -428.340 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.000 local terms energy: -154.977799 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.823 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -568.579572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.579572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695894 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.002 local terms energy: -158.590687 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -559.684392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.684392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.874412 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.005 local terms energy: -159.027359 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.433 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: 114 Temperature: 1.150000 Total energy: -551.282720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353281 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.211 local terms energy: -142.219276 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -540.813936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.813936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342059 (E_RNA) where: Base-Base interactions energy: -386.093 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.012 local terms energy: -155.237490 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.987 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -543.778893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380285 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.001 local terms energy: -150.454743 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -467.120630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.120630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.259361 (E_RNA) where: Base-Base interactions energy: -334.277 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.743 local terms energy: -134.238726 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -473.638140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.638140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.217513 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -126.801 Base-Backbone interact. energy: 0.252 local terms energy: -120.626328 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -583.122569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278164 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.005 local terms energy: -164.796015 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -576.899804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193154 (E_RNA) where: Base-Base interactions energy: -415.920 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.042 local terms energy: -161.280441 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -580.201794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.425119 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.024 local terms energy: -163.912240 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -570.828790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200622 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.593 local terms energy: -154.023038 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -565.475154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.475154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.836333 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.002 local terms energy: -155.205806 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -51.792 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -560.018783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223806 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.001 local terms energy: -163.926955 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -535.580584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.580584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.386787 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.244 local terms energy: -137.005838 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -484.380420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.347354 (E_RNA) where: Base-Base interactions energy: -350.940 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.162 local terms energy: -135.245988 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -529.089050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.682421 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.282 local terms energy: -138.426409 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -479.196292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.196292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.426380 (E_RNA) where: Base-Base interactions energy: -359.386 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.079 local terms energy: -119.961107 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -38.504 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -577.527769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828885 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.005 local terms energy: -155.582922 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -50.049 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -579.867637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983710 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.165 local terms energy: -149.172383 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -573.753730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.901893 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.000 local terms energy: -165.734486 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -569.135558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233496 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.029 local terms energy: -148.276463 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -563.648318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664082 (E_RNA) where: Base-Base interactions energy: -404.594 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.598 local terms energy: -159.471707 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -553.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728866 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.002 local terms energy: -155.074738 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -532.034191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.034191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.510176 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.169 local terms energy: -138.331658 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -48.608 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -489.983075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.983075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.802937 (E_RNA) where: Base-Base interactions energy: -362.359 where: short stacking energy: -131.097 Base-Backbone interact. energy: -1.796 local terms energy: -128.648389 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.820 (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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -524.324012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.324012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.849039 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.002 local terms energy: -133.716704 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.702 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: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -461.256016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.256016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.613377 (E_RNA) where: Base-Base interactions energy: -338.597 where: short stacking energy: -123.850 Base-Backbone interact. energy: 1.614 local terms energy: -127.630336 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -586.432602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.757569 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.001 local terms energy: -163.940266 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -576.820508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.820508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.211219 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -156.522 Base-Backbone interact. energy: 0.038 local terms energy: -165.613616 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -576.577140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.577140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730713 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.000 local terms energy: -169.316536 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -565.988862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400256 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.006 local terms energy: -159.307216 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.907 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -571.001860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.113990 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.239 local terms energy: -166.789472 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -542.931330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.726614 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.006 local terms energy: -153.284863 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -540.746427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.348338 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -152.276 Base-Backbone interact. energy: 1.184 local terms energy: -141.809026 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -535.242982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.135852 (E_RNA) where: Base-Base interactions energy: -390.398 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.007 local terms energy: -145.731003 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.623 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: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -476.799086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.799086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.319486 (E_RNA) where: Base-Base interactions energy: -356.283 where: short stacking energy: -125.282 Base-Backbone interact. energy: 2.409 local terms energy: -123.445686 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -37.907 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: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -454.854405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.854405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.553527 (E_RNA) where: Base-Base interactions energy: -341.320 where: short stacking energy: -126.939 Base-Backbone interact. energy: 0.709 local terms energy: -120.942248 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 6.699 (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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -579.472147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.472147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845912 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.020 local terms energy: -168.275408 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.184 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -582.265061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482263 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.002 local terms energy: -162.532459 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -52.817 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: 118 Temperature: 1.000000 Total energy: -571.113350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280190 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.001169 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -569.282766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536016 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.001 local terms energy: -156.504881 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -564.890771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168678 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.001 local terms energy: -158.166684 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.776 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -544.545942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.545942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.850676 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.634 local terms energy: -138.698141 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -539.299654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.299654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.138531 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.001 local terms energy: -152.677013 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.068 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: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -535.577068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.577068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317188 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -147.614 Base-Backbone interact. energy: 0.344 local terms energy: -152.702897 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.027 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: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -478.067454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.067454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.682897 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.257 local terms energy: -122.958848 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -483.229202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.229202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.861755 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.199 local terms energy: -131.019320 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -39.404 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -578.837529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.837529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041694 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.478 local terms energy: -164.707263 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.822 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -575.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946076 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.001 local terms energy: -159.226902 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.080 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: 119 Temperature: 1.000000 Total energy: -576.916277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.916277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111378 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -159.675543 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -556.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258748 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.001 local terms energy: -148.556196 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -559.410513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.410513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065343 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.611 local terms energy: -155.044410 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -47.566 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -558.139765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272883 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.006 local terms energy: -148.962029 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -546.782626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.782626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.145005 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -149.007 Base-Backbone interact. energy: 0.168 local terms energy: -150.518139 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -546.829046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.829046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489802 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.009 local terms energy: -144.126458 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -475.627396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.627396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.561052 (E_RNA) where: Base-Base interactions energy: -348.769 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.277 local terms energy: -128.514970 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -473.619241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.619241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.719843 (E_RNA) where: Base-Base interactions energy: -350.331 where: short stacking energy: -127.465 Base-Backbone interact. energy: -0.158 local terms energy: -124.230859 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -583.369328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719177 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.003 local terms energy: -154.750307 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.620 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -576.813840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.813840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.078813 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.005 local terms energy: -155.929756 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.774 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -576.244362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.244362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516570 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.002 local terms energy: -155.650161 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.850 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: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -566.009323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.009323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789369 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.008 local terms energy: -159.852570 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -47.413 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -558.289534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982099 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.003 local terms energy: -153.140970 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.632 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: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -550.470345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.470345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.563230 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.002 local terms energy: -146.473347 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -532.560690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215923 (E_RNA) where: Base-Base interactions energy: -398.123 where: short stacking energy: -153.462 Base-Backbone interact. energy: 1.391 local terms energy: -136.483776 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -514.904227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.904227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.561517 (E_RNA) where: Base-Base interactions energy: -373.242 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.032 local terms energy: -143.698997 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -532.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.536537 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.001 local terms energy: -140.778310 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.558 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -470.385800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.385800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.968542 (E_RNA) where: Base-Base interactions energy: -342.779 where: short stacking energy: -124.219 Base-Backbone interact. energy: 0.461 local terms energy: -130.650278 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -587.113412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.113412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470553 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.004 local terms energy: -172.489927 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -576.954695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020163 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.035 local terms energy: -160.710633 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -566.941275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435211 (E_RNA) where: Base-Base interactions energy: -402.741 where: short stacking energy: -157.954 Base-Backbone interact. energy: 0.320 local terms energy: -165.014019 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.881 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: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -576.300733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.300733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455810 (E_RNA) where: Base-Base interactions energy: -417.702 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.045 local terms energy: -158.708400 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -554.827372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.256088 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.002 local terms energy: -145.606217 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -550.236778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.236778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431208 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.001 local terms energy: -142.413973 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -537.503486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.208954 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.005 local terms energy: -142.049071 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -48.174 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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -542.621657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.123525 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.002 local terms energy: -138.022724 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -48.106 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: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -526.787896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.787896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.466979 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -154.014 Base-Backbone interact. energy: 0.813 local terms energy: -135.503065 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -472.018650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.018650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.262663 (E_RNA) where: Base-Base interactions energy: -341.939 where: short stacking energy: -134.520 Base-Backbone interact. energy: 1.093 local terms energy: -133.415924 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -579.641847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.641847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979287 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.333 local terms energy: -155.827976 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.088 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -585.051429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117688 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.000 local terms energy: -164.333416 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -578.015510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258163 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.010 local terms energy: -162.670097 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -51.596 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -560.872291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.872291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039641 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.291 local terms energy: -149.394598 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.703 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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -556.053404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243258 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.001 local terms energy: -154.228083 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -549.219430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.503665 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.003 local terms energy: -145.374111 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -547.134399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640617 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.026 local terms energy: -158.190074 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.928 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -546.635010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.635010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.243079 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.000 local terms energy: -145.332076 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -529.637514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.637514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989749 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.033 local terms energy: -138.741640 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -460.800305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.800305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.116403 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.634 local terms energy: -122.524336 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -581.049068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.049068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199742 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.001 local terms energy: -158.155816 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.509 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -577.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837350 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.015 local terms energy: -158.785393 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -51.012 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -572.229733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780566 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -158.619 Base-Backbone interact. energy: 1.816 local terms energy: -160.009610 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -50.087 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -564.814779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.814779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385850 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.909325 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.922 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -566.534353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608768 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.169 local terms energy: -155.795120 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -549.026353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298524 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.171 local terms energy: -143.244508 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -48.949 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: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -539.720472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.904744 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.001 local terms energy: -139.603185 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -539.563554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.280579 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -152.388 Base-Backbone interact. energy: 0.167 local terms energy: -145.899582 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -535.352261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.352261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.686679 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.575 local terms energy: -144.424723 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -432.534787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.534787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.828962 (E_RNA) where: Base-Base interactions energy: -316.054 where: short stacking energy: -115.449 Base-Backbone interact. energy: 1.904 local terms energy: -123.679459 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -580.082827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.082827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183591 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.000 local terms energy: -163.389667 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -577.351811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774526 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.001 local terms energy: -161.365203 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -571.187968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.624335 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.576449 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -568.739459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951895 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.040 local terms energy: -156.640819 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -561.059443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.059443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428311 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.004 local terms energy: -144.427484 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.094 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -555.335702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.258156 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.631 local terms energy: -152.550504 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -553.467426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858379 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.001 local terms energy: -155.378775 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -49.758 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -536.671979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.671979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132047 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.020 local terms energy: -151.558826 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.440 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -465.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.694667 (E_RNA) where: Base-Base interactions energy: -349.530 where: short stacking energy: -128.585 Base-Backbone interact. energy: -0.225 local terms energy: -119.938935 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -527.557849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.557849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.630919 (E_RNA) where: Base-Base interactions energy: -390.596 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.001 local terms energy: -138.033458 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -49.422 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: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -583.491198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559636 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.001 local terms energy: -166.204144 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.851 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -576.733931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842416 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.015 local terms energy: -160.181864 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.907 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -570.697353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963734 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.575 local terms energy: -147.448678 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -554.764285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.764285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.957982 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.003 local terms energy: -142.323593 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -567.181483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.181483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451290 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.007 local terms energy: -148.526143 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -553.635702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.635702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881016 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.126 local terms energy: -150.513883 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 1.245 (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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -544.615996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.615996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.930699 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.014 local terms energy: -140.307783 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -526.040712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.040712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.669556 (E_RNA) where: Base-Base interactions energy: -384.483 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.044 local terms energy: -142.143189 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -47.339 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -469.615370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.615370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.735306 (E_RNA) where: Base-Base interactions energy: -351.099 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.490 local terms energy: -123.146575 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 5.120 (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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -520.728371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.707771 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.015 local terms energy: -141.492024 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -47.864 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -590.850575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.850575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.077285 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -163.692 Base-Backbone interact. energy: 0.013 local terms energy: -166.931019 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -51.855 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.964540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.964540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.132019 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.004 local terms energy: -165.107788 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -570.628173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.628173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106939 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.847 local terms energy: -155.950719 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -563.164577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.360509 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.000 local terms energy: -148.771359 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.835 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -560.287253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.287253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588561 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.009 local terms energy: -155.551802 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.514 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -553.343742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984615 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.283 local terms energy: -149.378903 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.271 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -543.359482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.359482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536588 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.008 local terms energy: -142.208599 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -545.408498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.773668 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.002 local terms energy: -149.487465 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.464 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -514.437522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.437522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.831581 (E_RNA) where: Base-Base interactions energy: -376.791 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.400 local terms energy: -137.640486 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -42.876 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -450.590631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.590631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.493848 (E_RNA) where: Base-Base interactions energy: -347.682 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.012 local terms energy: -105.800536 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -582.196957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.585203 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.037 local terms energy: -168.987581 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -584.691912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999278 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.007 local terms energy: -160.900466 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -573.423711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612809 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.000 local terms energy: -159.164125 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -555.732936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.290786 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.008 local terms energy: -154.096198 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -50.635 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: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -564.683772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811748 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.019 local terms energy: -154.223049 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.844 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -555.414152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.852954 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.007 local terms energy: -155.153908 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -547.342591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.342591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.600685 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -154.499 Base-Backbone interact. energy: 2.841 local terms energy: -153.866939 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -544.275769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.275769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.952606 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.759 local terms energy: -145.250490 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 1.677 (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: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -519.348248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.348248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828287 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -148.185 Base-Backbone interact. energy: 2.690 local terms energy: -130.442384 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -49.426 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: 127 Temperature: 1.350000 Total energy: -425.338882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.338882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.547562 (E_RNA) where: Base-Base interactions energy: -327.073 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.146 local terms energy: -100.329003 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -579.104217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345130 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.002 local terms energy: -163.692929 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.846 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: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -575.578312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837200 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -163.295 Base-Backbone interact. energy: 0.404 local terms energy: -158.532288 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -578.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643283 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.003 local terms energy: -161.668482 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -558.832279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.020163 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.296 local terms energy: -153.013586 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.005 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -555.112786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.112786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744644 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.478 local terms energy: -146.575602 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -550.264236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567201 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.001 local terms energy: -154.709296 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -549.114267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.114267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617882 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -157.351 Base-Backbone interact. energy: 0.234 local terms energy: -151.496569 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -528.997408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.997408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489387 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -153.021 Base-Backbone interact. energy: 0.983 local terms energy: -137.787298 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -462.598020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.598020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.356180 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -123.848 Base-Backbone interact. energy: 0.939 local terms energy: -137.172103 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -510.198121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.707521 (E_RNA) where: Base-Base interactions energy: -373.142 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.006 local terms energy: -137.559711 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -44.129 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: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -587.288055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557790 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.003 local terms energy: -168.518112 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -578.123022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510421 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.001 local terms energy: -162.729924 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.256 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -568.182910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.182910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464362 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.575535 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -49.841 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: 129 Temperature: 1.050000 Total energy: -558.635055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978686 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.001 local terms energy: -160.319914 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -544.437302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207922 (E_RNA) where: Base-Base interactions energy: -395.432 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.006 local terms energy: -149.769345 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -546.503673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.689486 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.004 local terms energy: -142.676387 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -554.409554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838983 (E_RNA) where: Base-Base interactions energy: -406.682 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.214 local terms energy: -147.943025 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -49.112 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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -540.452888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.452888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.001971 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -145.034 Base-Backbone interact. energy: 0.003 local terms energy: -152.921637 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -52.222 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -477.237911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.663281 (E_RNA) where: Base-Base interactions energy: -360.111 where: short stacking energy: -136.523 Base-Backbone interact. energy: 0.815 local terms energy: -119.367427 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -513.648106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253474 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.002 local terms energy: -123.319957 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -586.586894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.586894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860989 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.123 local terms energy: -163.523232 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.062 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -582.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.994226 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.006 local terms energy: -173.951276 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -561.920416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.920416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459195 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.019 local terms energy: -161.997477 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.507 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -560.322093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.573043 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.001 local terms energy: -155.963927 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.742 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: 130 Temperature: 1.100000 Total energy: -545.455029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.866799 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.125 local terms energy: -144.103794 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.457 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: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -541.222474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.165486 (E_RNA) where: Base-Base interactions energy: -392.952 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.002 local terms energy: -149.210856 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -44.098 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -550.031619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.031619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743700 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -156.119 Base-Backbone interact. energy: 0.301 local terms energy: -149.296996 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -49.912 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -543.216255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.216255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722372 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.004 local terms energy: -151.163322 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -49.014 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: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -526.532911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.891277 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.033 local terms energy: -138.729206 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -46.468 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -466.520342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.520342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.208723 (E_RNA) where: Base-Base interactions energy: -341.567 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.229 local terms energy: -127.413326 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -584.076852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554953 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -167.416053 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -582.675334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891372 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.002 local terms energy: -165.683297 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -566.999220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303853 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.005 local terms energy: -152.900480 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.034 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -551.823932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.224880 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.047 local terms energy: -139.923251 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -560.613212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.613212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383980 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.001 local terms energy: -152.606417 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -552.913005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.913005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653217 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.159 local terms energy: -153.901057 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -528.014542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.014542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010626 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.001 local terms energy: -150.740279 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -533.446548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.947299 (E_RNA) where: Base-Base interactions energy: -389.957 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.002 local terms energy: -143.989022 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -46.890 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -524.602633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.602633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832920 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.245 local terms energy: -125.193105 where: bonds (distance) C4'-P energy: -10.022 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.379 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -459.858722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.858722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.094999 (E_RNA) where: Base-Base interactions energy: -337.364 where: short stacking energy: -118.637 Base-Backbone interact. energy: 0.871 local terms energy: -124.602866 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -589.228394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346180 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.000 local terms energy: -169.717534 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -581.761465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940357 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.042 local terms energy: -168.001480 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 1.179 (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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -562.528543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873145 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.244 local terms energy: -147.486987 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.155 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -558.177457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561452 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -150.594 Base-Backbone interact. energy: 1.358 local terms energy: -152.074748 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -556.202274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.202274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.299439 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.241 local terms energy: -148.043341 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -551.501159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.501159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.728790 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -156.603 Base-Backbone interact. energy: 0.078 local terms energy: -143.206979 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -546.215149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114283 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.002 local terms energy: -152.411632 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -519.585628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.153766 (E_RNA) where: Base-Base interactions energy: -379.110 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.178 local terms energy: -140.865085 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -43.587 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: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -520.201297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.458213 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.005 local terms energy: -135.403188 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -456.516964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.516964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.481374 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.612 local terms energy: -125.465832 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -592.293004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.789781 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -166.759199 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.649 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -586.855110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.231535 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.005 local terms energy: -159.835461 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -569.152401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.445129 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.001 local terms energy: -157.927578 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.421 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: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -566.087690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173997 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.004 local terms energy: -158.941827 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -553.341216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932623 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.006 local terms energy: -147.164346 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -544.948252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.859406 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.001 local terms energy: -154.678234 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -551.895900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.895900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.842752 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.009 local terms energy: -158.705559 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -537.026802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.026802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.991384 (E_RNA) where: Base-Base interactions energy: -396.419 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.047 local terms energy: -141.528363 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -522.870628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.870628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344540 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.575 local terms energy: -154.030352 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -463.096480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.096480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.369306 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -125.780 Base-Backbone interact. energy: 0.106 local terms energy: -127.609998 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -580.768703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413240 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.006 local terms energy: -162.819945 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -585.751133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.865813 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.005 local terms energy: -161.022328 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -568.236724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548391 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.714830 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.825 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: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -575.588506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.588506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.892136 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.001 local terms energy: -157.176592 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -551.442148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.601208 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.002 local terms energy: -143.057768 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -546.090982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.090982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.460022 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -159.115 Base-Backbone interact. energy: 0.246 local terms energy: -141.889319 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -48.073 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: 134 Temperature: 1.200000 Total energy: -547.491824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.491824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.080367 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.005 local terms energy: -155.023033 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.766 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -538.423096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.423096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.657359 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.003 local terms energy: -151.093438 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -521.846281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.846281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458257 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.004 local terms energy: -140.515680 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -457.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.905698 (E_RNA) where: Base-Base interactions energy: -339.090 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.275 local terms energy: -122.540446 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -577.777009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324322 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -162.076 Base-Backbone interact. energy: 1.095 local terms energy: -162.698648 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -579.973214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338632 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.233631 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.061 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: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -577.869732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.869732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171154 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.282 local terms energy: -165.689727 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -570.802701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.054345 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.002 local terms energy: -158.265295 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -44.934 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -554.233802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.233802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656968 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.001 local terms energy: -148.012882 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.824 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -563.399162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.399162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637407 (E_RNA) where: Base-Base interactions energy: -401.055 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.000 local terms energy: -162.581639 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -514.148322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.148322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.926188 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.195 local terms energy: -131.170442 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -526.641215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.835167 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.589 local terms energy: -138.695527 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -44.456 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -527.335426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.335426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.737019 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.506 local terms energy: -135.828902 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -473.367273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.367273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.271046 (E_RNA) where: Base-Base interactions energy: -349.932 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.078 local terms energy: -127.260958 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -584.038982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.038982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393188 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.001 local terms energy: -168.572522 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.333 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -581.216792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959464 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.006 local terms energy: -157.514628 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -579.444420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.444420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673147 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.003 local terms energy: -163.345738 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.488 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: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -568.916076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.916076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712651 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.001 local terms energy: -158.820494 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.992 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -561.329250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.795651 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.191 local terms energy: -158.021768 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.747 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: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -562.406189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.406189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720119 (E_RNA) where: Base-Base interactions energy: -404.048 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.122 local terms energy: -158.549994 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -542.464780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.464780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894019 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.424 local terms energy: -142.215754 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -50.936 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -510.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.165454 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.000 local terms energy: -143.234329 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -44.741 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -523.056154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.056154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.748874 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.287 local terms energy: -144.987063 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -49.880 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -457.978837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.978837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.668105 (E_RNA) where: Base-Base interactions energy: -345.029 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.371 local terms energy: -115.268621 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -584.859109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473624 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.240 local terms energy: -164.880181 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -51.534 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: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -573.692605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896525 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.000 local terms energy: -167.436603 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.135 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: 137 Temperature: 1.000000 Total energy: -574.256422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505252 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.436 local terms energy: -152.918234 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -562.300468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.451120 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.002 local terms energy: -154.920415 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -566.947604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388807 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.003 local terms energy: -159.782308 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.580 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -562.288632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.581655 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.005 local terms energy: -150.206862 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.590 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: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -546.294980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.294980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788757 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.004 local terms energy: -144.019998 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -47.563 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -529.578930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.578930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110610 (E_RNA) where: Base-Base interactions energy: -390.743 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.033 local terms energy: -139.334301 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -47.290 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -503.787542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.787542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.221967 (E_RNA) where: Base-Base interactions energy: -368.633 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.213 local terms energy: -135.375588 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -44.870 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -456.296930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.296930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.738544 (E_RNA) where: Base-Base interactions energy: -339.428 where: short stacking energy: -128.881 Base-Backbone interact. energy: 1.915 local terms energy: -122.225756 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -587.162522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381313 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.001 local terms energy: -161.828332 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.546 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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -569.549297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.734691 (E_RNA) where: Base-Base interactions energy: -417.238 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.000 local terms energy: -152.496781 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.539 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: 138 Temperature: 1.000000 Total energy: -572.624351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058346 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.001 local terms energy: -159.071502 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.792 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -563.708973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244906 (E_RNA) where: Base-Base interactions energy: -400.247 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.070 local terms energy: -163.927383 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.271 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -560.155173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.155173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.367736 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.007 local terms energy: -147.699952 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -47.633 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -540.646299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.646299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.294306 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.576 local terms energy: -160.117653 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.840 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -548.935367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.753041 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.003 local terms energy: -145.260637 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -46.777 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -528.781499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.781499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516405 (E_RNA) where: Base-Base interactions energy: -392.293 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.012 local terms energy: -137.211353 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.091 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: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -468.451736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849178 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.976 local terms energy: -118.402753 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -36.245 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -473.307042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.307042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.952574 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.006 local terms energy: -126.017943 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -44.823 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: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -583.615496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958130 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.001 local terms energy: -169.643830 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -578.203575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516522 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.002 local terms energy: -160.473928 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -50.902 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -568.880544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.134256 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.002 local terms energy: -147.891531 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.643 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -568.043702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.555474 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.009 local terms energy: -157.039710 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -46.976 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -561.353935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.353935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769684 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.002 local terms energy: -155.903713 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -548.102500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220702 (E_RNA) where: Base-Base interactions energy: -391.859 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.000 local terms energy: -156.361579 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -535.994717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367137 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.002 local terms energy: -139.744271 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -530.582835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.582835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.871641 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -142.479 Base-Backbone interact. energy: 0.826 local terms energy: -141.811503 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -469.014235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.014235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015210 (E_RNA) where: Base-Base interactions energy: -345.618 where: short stacking energy: -127.589 Base-Backbone interact. energy: 0.074 local terms energy: -125.471386 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -486.704204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.704204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.452188 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.094 local terms energy: -128.670659 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -590.385620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689533 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.094899 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -587.783353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120503 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.000 local terms energy: -163.391872 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -52.032 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -568.879950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614083 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.008 local terms energy: -157.525686 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.366 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -559.254007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.254007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720784 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.015 local terms energy: -160.777490 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -559.528287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.871815 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.001 local terms energy: -154.113873 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.948 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -544.291555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.291555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.641188 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -150.387 Base-Backbone interact. energy: 0.035 local terms energy: -148.143834 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -540.920439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.920439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.602614 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.003 local terms energy: -132.025445 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -529.469746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.687329 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.005 local terms energy: -142.235394 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -493.688948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.688948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.282134 (E_RNA) where: Base-Base interactions energy: -355.784 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.002 local terms energy: -139.495926 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -442.371884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.371884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.147241 (E_RNA) where: Base-Base interactions energy: -334.983 where: short stacking energy: -122.026 Base-Backbone interact. energy: 3.853 local terms energy: -114.017467 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -595.034220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304058 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.000 local terms energy: -172.325546 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -584.469539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630975 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.446 local terms energy: -160.468879 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -579.494031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940588 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -160.900026 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.051 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -555.385960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088006 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.005 local terms energy: -144.510191 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -555.943935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052618 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.001 local terms energy: -156.157927 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -553.101258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.101258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720854 (E_RNA) where: Base-Base interactions energy: -405.281 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.161 local terms energy: -148.278838 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.901 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -530.782212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.782212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238189 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.005 local terms energy: -130.996388 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -530.556090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.556090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.950813 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.002 local terms energy: -130.625659 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -504.825338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.825338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.959365 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.003 local terms energy: -133.236424 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -434.795304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.795304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.502054 (E_RNA) where: Base-Base interactions energy: -329.480 where: short stacking energy: -120.165 Base-Backbone interact. energy: -0.068 local terms energy: -107.953732 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -591.938746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208378 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.001 local terms energy: -162.704408 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -591.598957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.598957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.848913 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.001 local terms energy: -165.463814 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -573.687989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056637 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.000 local terms energy: -164.032869 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -49.646 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -571.375249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.375249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183848 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.240 local terms energy: -159.254360 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -555.958122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.283788 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.239 local terms energy: -154.023248 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -544.506079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.506079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.175359 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.004 local terms energy: -141.732070 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -46.948 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: 142 Temperature: 1.200000 Total energy: -537.103514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.103514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592892 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.125 local terms energy: -133.184814 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -49.567 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -523.028483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.551950 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.354 local terms energy: -140.730554 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -448.274079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.831081 (E_RNA) where: Base-Base interactions energy: -330.320 where: short stacking energy: -119.455 Base-Backbone interact. energy: 0.554 local terms energy: -122.065144 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -30.290 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -478.686584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.686584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.104902 (E_RNA) where: Base-Base interactions energy: -358.837 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.125 local terms energy: -122.142645 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -589.955854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097583 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.165 local terms energy: -163.693159 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -51.608 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -575.625118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.951615 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -158.407267 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -47.802 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: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -576.897665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.897665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059845 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.004 local terms energy: -162.616361 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -563.293542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450265 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.000 local terms energy: -142.823224 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -563.146756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785490 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.003 local terms energy: -155.087371 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.327 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: 143 Temperature: 1.150000 Total energy: -551.718201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.718201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731496 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.004 local terms energy: -148.911346 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -51.531 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -558.635472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239803 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.166 local terms energy: -155.464763 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -481.679686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.679686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.676137 (E_RNA) where: Base-Base interactions energy: -361.740 where: short stacking energy: -127.276 Base-Backbone interact. energy: 2.837 local terms energy: -123.773058 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -495.975082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.975082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.540229 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.002 local terms energy: -115.583906 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -489.614942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.614942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.749094 (E_RNA) where: Base-Base interactions energy: -353.906 where: short stacking energy: -129.041 Base-Backbone interact. energy: -0.002 local terms energy: -136.841309 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -581.423862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649912 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.001 local terms energy: -160.877683 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.500 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -584.502467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038868 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.001 local terms energy: -161.236909 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.196 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -582.557491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679417 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.122 local terms energy: -162.879130 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -563.381885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977606 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.009 local terms energy: -160.915004 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -47.628 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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -552.574961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706204 (E_RNA) where: Base-Base interactions energy: -395.451 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.002 local terms energy: -158.253063 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -563.690935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856722 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.008 local terms energy: -160.823900 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -552.004733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.169547 (E_RNA) where: Base-Base interactions energy: -399.411 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.001 local terms energy: -152.757326 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -476.111375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.867717 (E_RNA) where: Base-Base interactions energy: -352.021 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.372 local terms energy: -126.474676 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -36.336 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: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -494.434763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.434763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496498 (E_RNA) where: Base-Base interactions energy: -367.487 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.594 local terms energy: -127.415829 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -492.798469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.798469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601802 (E_RNA) where: Base-Base interactions energy: -371.366 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.012 local terms energy: -122.224271 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -39.406 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: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -589.901166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619178 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.006 local terms energy: -166.747488 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.971 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -585.757444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878563 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.000 local terms energy: -164.396832 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -573.217541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358950 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.213 local terms energy: -156.223021 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -52.055 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: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -564.168557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538800 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.003 local terms energy: -149.471794 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -20.854 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -562.073773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655137 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.001 local terms energy: -154.241511 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.326 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: 145 Temperature: 1.150000 Total energy: -550.661749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.661749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197103 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.004 local terms energy: -145.382560 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -539.142898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.142898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.922432 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.011 local terms energy: -145.729558 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -46.665 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -492.481461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.273330 (E_RNA) where: Base-Base interactions energy: -359.440 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.307 local terms energy: -133.526609 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -470.236505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.236505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.534095 (E_RNA) where: Base-Base interactions energy: -341.944 where: short stacking energy: -128.553 Base-Backbone interact. energy: 2.368 local terms energy: -131.958199 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.869 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -472.834959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.834959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197208 (E_RNA) where: Base-Base interactions energy: -352.104 where: short stacking energy: -129.888 Base-Backbone interact. energy: 0.262 local terms energy: -122.354763 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -591.016215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521265 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.003 local terms energy: -171.571453 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -585.521039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868458 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.003 local terms energy: -168.583308 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -576.918788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535048 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.002 local terms energy: -154.952567 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.245 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: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -563.980038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237932 (E_RNA) where: Base-Base interactions energy: -401.373 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.001 local terms energy: -162.864114 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -555.749824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160350 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.405 local terms energy: -153.579093 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -47.842 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -555.232163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.232163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499493 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.001 local terms energy: -152.216114 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.414 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -542.343985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.343985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.617448 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.001 local terms energy: -129.996444 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -49.755 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: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -494.199681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.199681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242020 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.026 local terms energy: -127.036372 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -39.659 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -492.085583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.085583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.085809 (E_RNA) where: Base-Base interactions energy: -356.979 where: short stacking energy: -131.482 Base-Backbone interact. energy: 0.743 local terms energy: -136.849859 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -467.196548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.196548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.307017 (E_RNA) where: Base-Base interactions energy: -348.326 where: short stacking energy: -129.369 Base-Backbone interact. energy: 0.050 local terms energy: -120.030232 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -588.432180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620944 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.157 local terms energy: -159.363580 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.367 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -576.818900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.818900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954480 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.623 local terms energy: -158.720301 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -50.243 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -568.158678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.427616 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.001 local terms energy: -157.814588 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -563.075787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.146411 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -163.458 Base-Backbone interact. energy: 0.239 local terms energy: -144.766004 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -555.449625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921795 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.001 local terms energy: -149.002091 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -48.554 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -549.467225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.183887 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.008 local terms energy: -152.004178 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -47.981 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -548.294199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.294199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847500 (E_RNA) where: Base-Base interactions energy: -397.596 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.001 local terms energy: -151.251306 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -50.153 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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -497.123210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630174 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.009 local terms energy: -130.072399 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -491.200755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.200755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870826 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.242 local terms energy: -136.092410 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -469.578064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.578064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.225962 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.022 local terms energy: -116.337353 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -583.427202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.427202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.851885 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.000 local terms energy: -163.585642 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -570.525045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.886306 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.001 local terms energy: -155.137615 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -568.892342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.012156 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.012 local terms energy: -160.210156 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -551.122941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600756 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.003 local terms energy: -131.760134 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -45.231 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: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -561.793318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.718193 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.005 local terms energy: -160.698793 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -558.600922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.600922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921662 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.044 local terms energy: -150.751544 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -50.739 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -546.680738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.981319 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.002 local terms energy: -145.530197 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -485.670127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.670127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.321274 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.076 local terms energy: -115.198740 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -476.911757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.911757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.706260 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.634 local terms energy: -133.239946 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -461.517785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.517785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.346747 (E_RNA) where: Base-Base interactions energy: -332.915 where: short stacking energy: -119.464 Base-Backbone interact. energy: 2.534 local terms energy: -134.965698 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -585.035066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.035066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.416610 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.004 local terms energy: -161.027027 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -575.643578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.643578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816989 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.002 local terms energy: -160.887787 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -575.796772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049064 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.009 local terms energy: -152.567674 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -47.959 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -575.931025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.638513 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.000 local terms energy: -167.973484 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.766 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -547.606924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.606924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.294228 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.000 local terms energy: -152.185083 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -44.346 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -554.594278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.108392 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.001 local terms energy: -152.378440 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.435 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -550.909652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.909652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008153 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.003 local terms energy: -147.358627 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -494.794601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.794601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.049406 (E_RNA) where: Base-Base interactions energy: -364.001 where: short stacking energy: -132.831 Base-Backbone interact. energy: 0.207 local terms energy: -132.255707 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -38.654 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: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -476.071757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.071757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.661702 (E_RNA) where: Base-Base interactions energy: -342.021 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.170 local terms energy: -135.470856 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 1.590 (S_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: 149 Temperature: 1.350000 Total energy: -462.840599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.840599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.440839 (E_RNA) where: Base-Base interactions energy: -334.769 where: short stacking energy: -124.960 Base-Backbone interact. energy: 0.106 local terms energy: -130.777758 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -587.206960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.206960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652755 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.000 local terms energy: -161.802863 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -578.329752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.329752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499039 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.001 local terms energy: -158.400526 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -563.827663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901597 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.000 local terms energy: -150.907209 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -571.768075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.955858 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.002 local terms energy: -167.163976 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -551.311449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.311449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956128 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.002 local terms energy: -142.829565 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -540.933224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.265176 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.001 local terms energy: -139.560916 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -544.405160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.405160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.169451 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.050 local terms energy: -153.964614 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.014 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -501.303418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.303418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344777 (E_RNA) where: Base-Base interactions energy: -371.047 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.098 local terms energy: -133.199010 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -473.819211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.819211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.898681 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -123.489 Base-Backbone interact. energy: -0.030 local terms energy: -118.463254 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -459.891569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.891569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.462187 (E_RNA) where: Base-Base interactions energy: -332.929 where: short stacking energy: -126.582 Base-Backbone interact. energy: 2.234 local terms energy: -132.768004 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 3.571 (S_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: 151 Temperature: 0.900000 Total energy: -585.268829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.268829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504155 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.032633 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -570.906883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.906883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.053866 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.001 local terms energy: -157.948076 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -568.961242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306830 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.007 local terms energy: -157.419963 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -565.177860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910821 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.125 local terms energy: -162.103942 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.053 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -556.385281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.385281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.760518 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.003 local terms energy: -157.734672 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -48.775 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -547.744956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.744956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.118159 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.003 local terms energy: -141.716462 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.673 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -536.423648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.167041 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.001 local terms energy: -140.998805 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -47.165 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: 151 Temperature: 1.250000 Total energy: -478.500941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.500941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.851749 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -131.047 Base-Backbone interact. energy: 0.120 local terms energy: -123.176957 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 2.351 (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: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -484.310532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.310532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.044085 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -131.184 Base-Backbone interact. energy: -0.329 local terms energy: -136.018726 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -462.114960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.114960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.063103 (E_RNA) where: Base-Base interactions energy: -345.840 where: short stacking energy: -125.585 Base-Backbone interact. energy: 6.105 local terms energy: -124.328124 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -35.441 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -582.564164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.564164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066173 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.049 local terms energy: -170.462321 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -583.447189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.447189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038728 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.000 local terms energy: -164.492003 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -572.143278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736334 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -157.856105 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.841 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -569.232744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119682 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.013 local terms energy: -162.030468 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.219 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -556.156154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646994 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.001 local terms energy: -146.459782 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.359 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -544.261778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.854132 (E_RNA) where: Base-Base interactions energy: -397.272 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.003 local terms energy: -147.578544 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -543.945122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355783 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.164 local terms energy: -145.126921 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -486.750529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.750529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.342868 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.010 local terms energy: -125.840625 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -488.898516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.898516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.404578 (E_RNA) where: Base-Base interactions energy: -350.238 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.344 local terms energy: -140.822797 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -474.050201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.050201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001447 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -132.086 Base-Backbone interact. energy: 1.483 local terms energy: -127.011908 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -38.502 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: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -589.061278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.141820 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.007 local terms energy: -168.018695 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -578.029116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253351 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.009 local terms energy: -170.094739 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -573.514081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.000317 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.001 local terms energy: -166.711545 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.672 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -555.534694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.924324 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.241 local terms energy: -143.240550 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.910 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -561.534241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.534241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406803 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.001 local terms energy: -157.989248 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -558.057685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.262974 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.001 local terms energy: -150.248597 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -557.537301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.023462 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.010 local terms energy: -154.863130 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -490.058567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.058567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.396745 (E_RNA) where: Base-Base interactions energy: -360.207 where: short stacking energy: -136.155 Base-Backbone interact. energy: 2.083 local terms energy: -135.273332 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -474.609902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.609902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.367894 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.049 local terms energy: -117.690278 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -467.756857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.756857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.461996 (E_RNA) where: Base-Base interactions energy: -338.618 where: short stacking energy: -124.073 Base-Backbone interact. energy: -0.008 local terms energy: -130.835916 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -580.100930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294235 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.001 local terms energy: -162.137177 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -51.953 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -575.290712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944174 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.106 local terms energy: -160.534468 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -573.722347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.722347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004620 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.001 local terms energy: -156.838337 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -579.129562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557511 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.003 local terms energy: -167.284768 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.618 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -566.530993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361574 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.002 local terms energy: -156.915562 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -50.124 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -560.200136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712293 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.242 local terms energy: -156.964915 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -513.258314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.258314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194642 (E_RNA) where: Base-Base interactions energy: -377.764 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.993 local terms energy: -135.437762 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -36.328 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -533.687291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.687291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370210 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.005 local terms energy: -135.265867 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -469.722733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.722733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.176612 (E_RNA) where: Base-Base interactions energy: -338.780 where: short stacking energy: -126.925 Base-Backbone interact. energy: 0.478 local terms energy: -133.874273 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -476.932240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.932240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200908 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -132.020 Base-Backbone interact. energy: 0.706 local terms energy: -117.979206 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -580.740466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215919 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.000 local terms energy: -161.268638 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -575.282099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248308 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.003 local terms energy: -161.210900 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -570.767920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302021 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.041 local terms energy: -159.557575 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -568.736450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.736450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213159 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.000 local terms energy: -162.290529 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -552.325547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504024 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.036 local terms energy: -144.212892 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -47.111 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -545.146187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.146187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.624309 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.300 local terms energy: -154.651167 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.756 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -501.819290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.819290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854838 (E_RNA) where: Base-Base interactions energy: -368.871 where: short stacking energy: -139.950 Base-Backbone interact. energy: 4.065 local terms energy: -138.048830 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -40.878 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -545.925545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.581754 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.001 local terms energy: -146.976257 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.294 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -475.360013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.360013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.968346 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.020 local terms energy: -113.974227 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -467.166901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.166901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.621176 (E_RNA) where: Base-Base interactions energy: -342.127 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.589 local terms energy: -126.904324 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -591.703216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.797392 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.507950 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -575.796689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000320 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.254 local terms energy: -157.789643 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.151482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.151482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.622887 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -153.255782 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -564.809557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917639 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.004 local terms energy: -155.732064 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.380 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -557.479077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661779 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.090 local terms energy: -144.811082 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.084 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -550.771579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309817 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.005 local terms energy: -144.521721 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -544.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435421 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.007 local terms energy: -140.598451 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.099 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: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -496.690322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.690322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.208232 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -133.335 Base-Backbone interact. energy: 0.090 local terms energy: -132.981510 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -471.493804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.493804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.433164 (E_RNA) where: Base-Base interactions energy: -345.634 where: short stacking energy: -135.940 Base-Backbone interact. energy: -0.025 local terms energy: -127.774326 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -464.375376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.375376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.214869 (E_RNA) where: Base-Base interactions energy: -352.964 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.167 local terms energy: -116.084428 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -37.726 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -584.521432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.521432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749776 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.001 local terms energy: -166.128311 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -580.755120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360045 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.011 local terms energy: -159.677136 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -581.266165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346720 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.001 local terms energy: -162.758012 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -565.293349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604064 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.000 local terms energy: -155.955078 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.287 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -557.550823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086663 (E_RNA) where: Base-Base interactions energy: -403.140 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.002 local terms energy: -154.945539 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.887 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: 157 Temperature: 1.150000 Total energy: -551.391348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864163 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.001 local terms energy: -154.058257 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.488 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -548.230106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.707222 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.001 local terms energy: -146.926680 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -489.666235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.666235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144792 (E_RNA) where: Base-Base interactions energy: -378.960 where: short stacking energy: -142.403 Base-Backbone interact. energy: 8.391 local terms energy: -119.575929 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -481.209624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.209624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.635315 (E_RNA) where: Base-Base interactions energy: -359.424 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.006 local terms energy: -122.205232 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -470.261703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.261703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.326402 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.082 local terms energy: -112.952084 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -585.927224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133876 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.174 local terms energy: -166.930024 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -586.050313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226372 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.214 local terms energy: -170.601879 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -52.918 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -569.578992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991494 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.122 local terms energy: -156.557553 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -561.125345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523236 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.002 local terms energy: -147.163645 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -47.909 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -564.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234333 (E_RNA) where: Base-Base interactions energy: -403.819 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.238 local terms energy: -161.177061 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -538.797084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.797084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727649 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.001 local terms energy: -135.836963 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -47.406 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -543.953870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.332067 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.032 local terms energy: -149.863622 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -466.627644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.627644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.373270 (E_RNA) where: Base-Base interactions energy: -357.289 where: short stacking energy: -131.576 Base-Backbone interact. energy: 1.070 local terms energy: -111.154188 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -34.157 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -471.771736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.771736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.975604 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -130.156 Base-Backbone interact. energy: 6.525 local terms energy: -127.297443 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -446.741230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.741230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.119993 (E_RNA) where: Base-Base interactions energy: -335.678 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.028 local terms energy: -114.414823 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -589.481693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815560 (E_RNA) where: Base-Base interactions energy: -425.927 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.003 local terms energy: -163.884925 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.845 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -573.968391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219718 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.587 local terms energy: -160.754552 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.534 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -579.694118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.694118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099955 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.002 local terms energy: -162.992576 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -567.426801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043524 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.280 local terms energy: -164.564310 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -550.798293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.028278 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.006 local terms energy: -149.073625 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -556.015272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100184 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.002 local terms energy: -149.995816 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -550.581495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071954 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.002 local terms energy: -153.257664 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -49.660 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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -485.819271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.819271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393777 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -137.703 Base-Backbone interact. energy: 2.323 local terms energy: -138.368530 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -478.515795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.515795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.866989 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -131.640 Base-Backbone interact. energy: 1.284 local terms energy: -123.089761 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 5.351 (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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -433.492571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.492571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.927326 (E_RNA) where: Base-Base interactions energy: -295.677 where: short stacking energy: -115.184 Base-Backbone interact. energy: 0.370 local terms energy: -141.620537 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -587.596542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746774 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.280 local terms energy: -164.558638 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.670 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: 160 Temperature: 0.950000 Total energy: -575.398178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698779 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.123 local terms energy: -155.159629 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.138 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -581.171260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300798 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.004 local terms energy: -160.239240 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -565.641222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114359 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.001 local terms energy: -158.086677 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -563.047823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.599414 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.009 local terms energy: -148.687503 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -549.299418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.299418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696920 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.076 local terms energy: -143.464870 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.191 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -545.618424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.618424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.244118 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.001 local terms energy: -152.043176 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -468.121859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.121859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.694546 (E_RNA) where: Base-Base interactions energy: -345.582 where: short stacking energy: -129.158 Base-Backbone interact. energy: -0.227 local terms energy: -124.885845 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -491.927551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.927551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.030314 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.249 local terms energy: -132.857836 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.103 (S_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: 160 Temperature: 1.350000 Total energy: -441.290056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.290056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.184434 (E_RNA) where: Base-Base interactions energy: -333.107 where: short stacking energy: -123.673 Base-Backbone interact. energy: 2.856 local terms energy: -114.933040 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -584.759120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973055 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.123 local terms energy: -164.220496 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -49.083 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -581.719733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010033 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.002 local terms energy: -154.858149 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.541 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -560.300315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.300315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827839 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.149 local terms energy: -150.532522 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -555.355147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.355147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927870 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.052 local terms energy: -154.088369 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -46.909 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: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -559.966095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120031 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.002 local terms energy: -153.269780 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -549.439060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.439060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724198 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.258 local terms energy: -153.156863 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -544.339572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801204 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.033 local terms energy: -147.139133 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -47.703 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -502.143116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.143116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.571317 (E_RNA) where: Base-Base interactions energy: -367.109 where: short stacking energy: -141.373 Base-Backbone interact. energy: 0.169 local terms energy: -137.631245 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -475.983322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.983322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.932407 (E_RNA) where: Base-Base interactions energy: -356.225 where: short stacking energy: -129.260 Base-Backbone interact. energy: -0.458 local terms energy: -120.249203 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -33.844 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: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -439.241860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.241860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.006215 (E_RNA) where: Base-Base interactions energy: -325.663 where: short stacking energy: -120.370 Base-Backbone interact. energy: 0.176 local terms energy: -118.519011 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -589.534364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.534364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677887 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.000 local terms energy: -173.264017 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -52.049 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -586.728357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.925800 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.001 local terms energy: -164.652222 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -52.146 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -576.736068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985589 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.440 local terms energy: -165.330983 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 1.250 (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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -565.011191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.011191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220423 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.001 local terms energy: -155.692432 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -558.434722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.611579 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -155.796 Base-Backbone interact. energy: 0.695 local terms energy: -158.836164 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.987 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -558.109915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.750273 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.135 local terms energy: -153.760672 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -500.850638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.377629 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -140.344 Base-Backbone interact. energy: 0.154 local terms energy: -128.746170 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 2.527 (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: 162 Temperature: 1.250000 Total energy: -542.517293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301084 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.249 local terms energy: -151.625040 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -47.949 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -455.071557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.071557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.665316 (E_RNA) where: Base-Base interactions energy: -329.912 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.115 local terms energy: -128.638340 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.836 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -464.500035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.500035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.763829 (E_RNA) where: Base-Base interactions energy: -339.259 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.276 local terms energy: -126.228020 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -577.990431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573425 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.002 local terms energy: -165.445915 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -580.872152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.872152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987795 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.002 local terms energy: -161.162047 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -579.344912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860836 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.280 local terms energy: -173.652980 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -561.654450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034117 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.001 local terms energy: -151.433190 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.961 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -571.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904790 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.005 local terms energy: -156.838561 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -559.322930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837270 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.004 local terms energy: -154.610186 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -47.591 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -525.715065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.715065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.663010 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -138.387 Base-Backbone interact. energy: 3.503 local terms energy: -142.441026 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -39.549 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -540.072038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.072038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321102 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.058 local terms energy: -141.594667 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -452.175265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.175265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.257898 (E_RNA) where: Base-Base interactions energy: -313.254 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.846 local terms energy: -143.158162 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -452.804072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.804072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.279934 (E_RNA) where: Base-Base interactions energy: -336.793 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.399 local terms energy: -118.499142 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -582.964971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.964971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.453165 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.002 local terms energy: -165.358567 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.832 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -583.193942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545795 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.000 local terms energy: -168.986102 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -571.830494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.830494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045537 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.002 local terms energy: -161.911585 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -52.143 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -561.299423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936837 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.239 local terms energy: -153.876620 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -551.997404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.997404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185023 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.001 local terms energy: -144.997751 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -553.878756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.878756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625483 (E_RNA) where: Base-Base interactions energy: -407.168 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -147.455722 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -557.134528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.134528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.324584 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.002 local terms energy: -142.984697 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -505.623911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.121193 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -140.162 Base-Backbone interact. energy: 3.578 local terms energy: -141.670382 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -458.202058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.202058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.992682 (E_RNA) where: Base-Base interactions energy: -334.464 where: short stacking energy: -119.293 Base-Backbone interact. energy: -0.400 local terms energy: -128.129202 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -458.036353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.036353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.526552 (E_RNA) where: Base-Base interactions energy: -342.909 where: short stacking energy: -125.558 Base-Backbone interact. energy: 0.373 local terms energy: -118.990416 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -581.055522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183906 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.004 local terms energy: -163.156238 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -582.840078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.840078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183875 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.002 local terms energy: -160.403885 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -574.157994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.157994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411154 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.015 local terms energy: -162.187315 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -562.193241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.193241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559830 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.002 local terms energy: -160.435417 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.419 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -560.147722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.083028 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.004 local terms energy: -160.598048 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -552.667742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979986 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.002 local terms energy: -154.678580 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.202 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -552.549443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.822096 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.002 local terms energy: -143.471574 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.371 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -504.973427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.208267 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.249 local terms energy: -136.266987 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -477.227659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.227659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.253330 (E_RNA) where: Base-Base interactions energy: -352.394 where: short stacking energy: -137.584 Base-Backbone interact. energy: 2.618 local terms energy: -130.477295 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -428.688346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.688346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.678123 (E_RNA) where: Base-Base interactions energy: -322.942 where: short stacking energy: -115.399 Base-Backbone interact. energy: 0.136 local terms energy: -108.680668 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -582.564753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.564753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604069 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.044 local terms energy: -167.992183 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -583.310947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.310947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590011 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -159.443703 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -563.944917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.944917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165146 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.010 local terms energy: -148.590200 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -49.109 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -559.886377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164348 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.009 local terms energy: -145.326611 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -560.731514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.228150 (E_RNA) where: Base-Base interactions energy: -398.689 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.001 local terms energy: -162.538720 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.374 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -556.206937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.613363 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.002 local terms energy: -155.754244 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -538.480436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.884621 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.004 local terms energy: -156.152204 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.881 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -489.996649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.996649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.580723 (E_RNA) where: Base-Base interactions energy: -360.616 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.979 local terms energy: -129.986186 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 1.584 (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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -472.665680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.665680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.022389 (E_RNA) where: Base-Base interactions energy: -345.788 where: short stacking energy: -128.134 Base-Backbone interact. energy: 1.104 local terms energy: -130.634226 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -428.828109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.828109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.512213 (E_RNA) where: Base-Base interactions energy: -311.479 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.734 local terms energy: -120.299409 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -582.555982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935303 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.010 local terms energy: -158.449796 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -582.962266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.962266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156089 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.011 local terms energy: -165.158439 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -571.917191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.415760 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.409 local terms energy: -157.815832 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -564.469723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.469723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616422 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.002 local terms energy: -156.753144 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -550.716975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.462575 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.001 local terms energy: -153.377070 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -47.756 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -540.244825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.244825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581147 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.004 local terms energy: -139.197336 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -548.273825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.273825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064581 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.002 local terms energy: -145.948839 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -505.963724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.963724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467609 (E_RNA) where: Base-Base interactions energy: -374.039 where: short stacking energy: -138.824 Base-Backbone interact. energy: 3.071 local terms energy: -136.499808 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -462.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391905 (E_RNA) where: Base-Base interactions energy: -325.452 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.106 local terms energy: -141.833620 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -442.053488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.053488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.261934 (E_RNA) where: Base-Base interactions energy: -316.111 where: short stacking energy: -124.063 Base-Backbone interact. energy: -1.052 local terms energy: -130.302290 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -583.164993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371606 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.005 local terms energy: -163.961966 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -49.689 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -582.257377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671042 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.001 local terms energy: -163.593714 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -572.404728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678551 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.589 local terms energy: -157.451482 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.156 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -557.234775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.685775 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.010 local terms energy: -153.439278 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -555.649289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940244 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.006 local terms energy: -162.383453 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.370 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -548.069503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310664 (E_RNA) where: Base-Base interactions energy: -406.207 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.042 local terms energy: -142.060794 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -545.207853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.207853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.079175 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.002 local terms energy: -150.697266 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -478.015967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.015967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.801798 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -137.008 Base-Backbone interact. energy: -0.042 local terms energy: -130.494510 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -486.266729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.266729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.690833 (E_RNA) where: Base-Base interactions energy: -356.276 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.587 local terms energy: -130.827857 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -476.362069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.005404 (E_RNA) where: Base-Base interactions energy: -355.320 where: short stacking energy: -133.556 Base-Backbone interact. energy: 0.119 local terms energy: -125.804264 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -585.229892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446445 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.172 local terms energy: -160.055007 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.887 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: 169 Temperature: 0.950000 Total energy: -575.980789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.204143 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.242 local terms energy: -154.856279 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -577.918709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.918709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.077181 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.002 local terms energy: -160.282123 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -565.227121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.227121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429804 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.048 local terms energy: -160.171060 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -560.253159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.253159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940023 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.006 local terms energy: -156.624817 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.248 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -544.950657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.329485 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.280 local terms energy: -147.103879 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -47.163 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -544.041892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.517790 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.256 local terms energy: -155.471222 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.244 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: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -474.315608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.315608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.441986 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -131.718 Base-Backbone interact. energy: 0.353 local terms energy: -118.168997 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -469.391618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.067013 (E_RNA) where: Base-Base interactions energy: -337.770 where: short stacking energy: -124.944 Base-Backbone interact. energy: 0.460 local terms energy: -133.757007 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -32.486 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -460.176357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.176357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.855618 (E_RNA) where: Base-Base interactions energy: -333.193 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.106 local terms energy: -127.556623 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -38.287 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -581.533456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075327 (E_RNA) where: Base-Base interactions energy: -412.948 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.047 local terms energy: -169.079935 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -576.055165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305470 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.002 local terms energy: -165.200323 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -574.517233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640402 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -162.883 Base-Backbone interact. energy: 1.670 local terms energy: -163.113135 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -557.256051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.256051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558507 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.006 local terms energy: -153.663605 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.152 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: 170 Temperature: 1.100000 Total energy: -557.704605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.704605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.826147 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.001 local terms energy: -147.865392 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -555.534965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.861271 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.000 local terms energy: -151.205040 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.392 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -550.034744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.034744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.553133 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -156.001 Base-Backbone interact. energy: 0.074 local terms energy: -153.590742 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -464.653830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.653830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.505873 (E_RNA) where: Base-Base interactions energy: -347.607 where: short stacking energy: -123.226 Base-Backbone interact. energy: 5.034 local terms energy: -128.933303 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -457.128400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.128400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.093574 (E_RNA) where: Base-Base interactions energy: -336.250 where: short stacking energy: -128.672 Base-Backbone interact. energy: -0.005 local terms energy: -129.838919 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -443.216409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.216409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.113623 (E_RNA) where: Base-Base interactions energy: -332.195 where: short stacking energy: -127.054 Base-Backbone interact. energy: 0.971 local terms energy: -117.888876 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -583.787496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.069690 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.001 local terms energy: -166.378866 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -574.914785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377657 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.002 local terms energy: -160.191581 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.874 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: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -571.173801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.504596 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.003 local terms energy: -158.396990 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -565.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.606219 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.003 local terms energy: -152.830093 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -544.833614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.833614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134776 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.002 local terms energy: -143.353062 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -46.725 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -540.415116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.705626 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.007 local terms energy: -141.948714 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.722 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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -551.534791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.719929 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.003 local terms energy: -144.532344 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -461.695518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.695518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.861183 (E_RNA) where: Base-Base interactions energy: -333.878 where: short stacking energy: -114.116 Base-Backbone interact. energy: -0.075 local terms energy: -129.907731 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -448.456208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.456208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.889818 (E_RNA) where: Base-Base interactions energy: -329.920 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.122 local terms energy: -121.848067 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -458.513158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.513158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.058261 (E_RNA) where: Base-Base interactions energy: -343.502 where: short stacking energy: -131.752 Base-Backbone interact. energy: 4.284 local terms energy: -122.282295 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -583.015391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127358 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.010 local terms energy: -168.082207 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.165 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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -576.356576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695200 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.278 local terms energy: -167.486683 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.802 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -570.146937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824193 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.003 local terms energy: -162.062786 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -565.096969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385337 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.251 local terms energy: -155.313254 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.702 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: 172 Temperature: 1.100000 Total energy: -562.681650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249543 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.001 local terms energy: -155.680875 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -48.613 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -551.865006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.865006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.454637 (E_RNA) where: Base-Base interactions energy: -410.487 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.001 local terms energy: -142.614792 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -468.073860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.073860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.636028 (E_RNA) where: Base-Base interactions energy: -338.488 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.101 local terms energy: -132.047463 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -535.591174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808214 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -145.902 Base-Backbone interact. energy: 0.120 local terms energy: -135.880573 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -474.290136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.290136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.835535 (E_RNA) where: Base-Base interactions energy: -348.771 where: short stacking energy: -126.746 Base-Backbone interact. energy: -0.091 local terms energy: -130.973443 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 5.545 (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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -434.220728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.220728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.041674 (E_RNA) where: Base-Base interactions energy: -326.608 where: short stacking energy: -118.029 Base-Backbone interact. energy: 0.703 local terms energy: -112.136254 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -587.340784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545895 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.002 local terms energy: -163.495214 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -590.470436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.470436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676005 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.576 local terms energy: -165.500395 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -50.827 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -568.396065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513103 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.001 local terms energy: -156.786266 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.757 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -569.033700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395163 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.003 local terms energy: -162.901066 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -555.989630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436006 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.002 local terms energy: -143.938467 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.505 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -548.431666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.431666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592746 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.002 local terms energy: -135.275956 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -484.534670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.518650 (E_RNA) where: Base-Base interactions energy: -340.742 where: short stacking energy: -128.958 Base-Backbone interact. energy: -0.185 local terms energy: -145.592268 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -489.204768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.204768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013935 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -135.660 Base-Backbone interact. energy: 0.633 local terms energy: -132.745528 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -40.667 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: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -516.845348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.845348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607127 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.136 local terms energy: -130.695369 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -48.111 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -438.334416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.334416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.207094 (E_RNA) where: Base-Base interactions energy: -336.441 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.041 local terms energy: -106.724777 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 4.873 (S_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: 174 Temperature: 0.900000 Total energy: -580.800484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455628 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.617 local terms energy: -163.699243 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -582.058515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.058515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.287995 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.002 local terms energy: -161.418281 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -51.241 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: 174 Temperature: 1.000000 Total energy: -568.959801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.380946 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.000 local terms energy: -157.792242 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -551.030384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.030384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399532 (E_RNA) where: Base-Base interactions energy: -403.267 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.181 local terms energy: -147.951397 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -562.628255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.628255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149426 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.291 local terms energy: -158.731198 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -545.307328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.307328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.686251 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.214 local terms energy: -140.195939 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -494.463289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.463289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795187 (E_RNA) where: Base-Base interactions energy: -369.195 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.168 local terms energy: -126.431367 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -479.074213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.074213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.117375 (E_RNA) where: Base-Base interactions energy: -345.796 where: short stacking energy: -122.375 Base-Backbone interact. energy: -0.448 local terms energy: -134.050336 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 1.043 (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: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -546.392767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.638322 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.004 local terms energy: -147.624680 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -445.932023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.932023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.254899 (E_RNA) where: Base-Base interactions energy: -326.223 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.666 local terms energy: -126.300891 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -591.690667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.941604 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.003 local terms energy: -172.003044 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -578.492120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023768 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.576 local terms energy: -158.983420 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.095 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: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -580.824727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337131 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.869 local terms energy: -162.360254 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -571.401576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.401576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.529433 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.001 local terms energy: -157.375812 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -555.405506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.405506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.809869 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.241 local terms energy: -150.009133 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -46.725 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: 175 Temperature: 1.150000 Total energy: -489.300874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.300874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.810117 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -141.154 Base-Backbone interact. energy: 1.879 local terms energy: -127.640132 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -544.002505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.297638 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.000 local terms energy: -145.736197 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -541.031492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.222974 (E_RNA) where: Base-Base interactions energy: -407.568 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.001 local terms energy: -133.654380 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.691 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -474.623403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.623403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.212574 (E_RNA) where: Base-Base interactions energy: -353.580 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.161 local terms energy: -123.706151 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -438.481994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.481994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.884055 (E_RNA) where: Base-Base interactions energy: -321.825 where: short stacking energy: -117.085 Base-Backbone interact. energy: -0.171 local terms energy: -118.888554 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -588.037798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128399 (E_RNA) where: Base-Base interactions energy: -414.311 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.126 local terms energy: -173.691028 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -51.477 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -591.129409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.129409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.197903 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.041 local terms energy: -162.543776 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -569.599342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840398 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.002 local terms energy: -155.426815 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -51.178 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -564.682171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.682171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349635 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.000 local terms energy: -154.417335 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -560.296763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.296763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.587240 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.004 local terms energy: -154.091519 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -489.936881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.936881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.610635 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.100 local terms energy: -128.918808 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -541.962989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.962989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.562127 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.001 local terms energy: -147.039588 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -45.354 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -528.558856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.558856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.859891 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.002 local terms energy: -141.713775 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -455.237522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.237522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.853068 (E_RNA) where: Base-Base interactions energy: -334.938 where: short stacking energy: -132.961 Base-Backbone interact. energy: 0.980 local terms energy: -126.339154 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -444.684023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.684023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.174941 (E_RNA) where: Base-Base interactions energy: -335.682 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.134 local terms energy: -112.358986 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -586.590389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.590389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890318 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.001 local terms energy: -167.723966 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -587.350316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.350316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480897 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.001 local terms energy: -167.340271 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -49.710 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -568.723217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.121769 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.167 local terms energy: -151.931663 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.385 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: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -563.490528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.490528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.638461 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.043 local terms energy: -152.559313 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -557.618888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.045204 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.001 local terms energy: -154.156860 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -550.371039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.371039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365125 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.001 local terms energy: -156.944754 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -470.354834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.354834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.141662 (E_RNA) where: Base-Base interactions energy: -340.064 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.111 local terms energy: -131.967096 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -532.978326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212901 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.004 local terms energy: -145.125467 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -471.485957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.485957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.342800 (E_RNA) where: Base-Base interactions energy: -346.012 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.073 local terms energy: -129.257491 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -456.043729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.043729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.413206 (E_RNA) where: Base-Base interactions energy: -345.025 where: short stacking energy: -120.652 Base-Backbone interact. energy: -0.146 local terms energy: -113.746242 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -591.121588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553244 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.129 local terms energy: -169.025416 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -581.600191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833486 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.001 local terms energy: -165.787320 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.233 (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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -573.512081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.512081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.537112 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -154.409119 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -553.177730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509196 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.009 local terms energy: -143.883595 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -47.670 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -563.084266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.084266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.364589 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.002 local terms energy: -154.343598 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.161 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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -550.394709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619007 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.014 local terms energy: -144.535254 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -535.127261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.243720 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -146.301 Base-Backbone interact. energy: 0.407 local terms energy: -142.729823 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -465.144165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.144165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.185691 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -136.570 Base-Backbone interact. energy: -1.020 local terms energy: -119.610442 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -462.997471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.997471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163216 (E_RNA) where: Base-Base interactions energy: -340.072 where: short stacking energy: -128.650 Base-Backbone interact. energy: 0.153 local terms energy: -125.244103 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -33.942 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -450.754589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.754589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.905886 (E_RNA) where: Base-Base interactions energy: -331.222 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.382 local terms energy: -122.302387 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -580.670277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.670277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.894137 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.002 local terms energy: -153.920421 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.361 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -582.314843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646648 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.003 local terms energy: -163.567746 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -571.466876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050722 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.318 local terms energy: -155.992336 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -564.991782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283292 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.158 local terms energy: -161.067612 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -552.830976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224819 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.033 local terms energy: -148.686024 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -46.897 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -543.724630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.724630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.535522 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.009 local terms energy: -147.542446 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -47.215 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: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -546.527740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.527740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050869 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.057 local terms energy: -141.275575 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -46.839 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: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -476.965492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.965492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.588611 (E_RNA) where: Base-Base interactions energy: -352.042 where: short stacking energy: -129.869 Base-Backbone interact. energy: 0.913 local terms energy: -128.459166 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -476.069468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.069468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631882 (E_RNA) where: Base-Base interactions energy: -339.349 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.181 local terms energy: -139.101958 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -449.592662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.592662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.710158 (E_RNA) where: Base-Base interactions energy: -328.670 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.749 local terms energy: -125.290840 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 5.117 (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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -592.936056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419792 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.280 local terms energy: -169.562209 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.191 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -577.199962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.637943 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.291 local terms energy: -158.462954 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.835 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -574.789816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121076 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.002 local terms energy: -159.460289 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -574.726155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.726155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077013 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.003 local terms energy: -159.980111 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -557.841375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.841375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314035 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.008 local terms energy: -138.349144 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -50.785 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -541.739996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.739996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.197500 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.195 local terms energy: -144.504366 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -45.823 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -539.006894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320895 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.022 local terms energy: -133.708081 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -48.460 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -468.642004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.642004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.631804 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -121.235 Base-Backbone interact. energy: 1.239 local terms energy: -132.640298 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -34.342 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -470.214531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.214531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982325 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.997 local terms energy: -121.628476 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -455.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.981823 (E_RNA) where: Base-Base interactions energy: -339.337 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.694 local terms energy: -116.950669 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -587.789460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925525 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.005 local terms energy: -166.997092 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -586.299134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959256 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.043 local terms energy: -166.556544 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -567.907669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091992 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.000 local terms energy: -162.405533 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.146 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -566.248196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.248196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.272704 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.342 local terms energy: -152.908425 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -567.601846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.601846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911984 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.001 local terms energy: -156.598500 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.056 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -553.526796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972508 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.052 local terms energy: -147.424487 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -537.881396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.881396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.704194 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -153.690 Base-Backbone interact. energy: 0.280 local terms energy: -150.292080 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -47.984 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -467.344949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.344949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.441183 (E_RNA) where: Base-Base interactions energy: -346.249 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.416 local terms energy: -122.775617 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -37.784 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -463.870873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.870873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.943581 (E_RNA) where: Base-Base interactions energy: -356.174 where: short stacking energy: -129.469 Base-Backbone interact. energy: 2.372 local terms energy: -111.141380 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -33.607 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -468.557433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.557433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.201076 (E_RNA) where: Base-Base interactions energy: -352.961 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.131 local terms energy: -119.108781 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -586.986414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885123 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.002 local terms energy: -170.175256 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -52.163 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -582.867600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.040034 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.004 local terms energy: -164.402473 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -52.062 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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -569.231882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.350064 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.018 local terms energy: -145.864831 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -51.001 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -567.657369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789924 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.217 local terms energy: -156.158709 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.797 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: 182 Temperature: 1.100000 Total energy: -562.897317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.016883 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.005 local terms energy: -158.207524 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -558.001737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352053 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -154.891 Base-Backbone interact. energy: 0.039 local terms energy: -153.666923 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.300 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -529.882059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441391 (E_RNA) where: Base-Base interactions energy: -387.663 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.219 local terms energy: -142.559621 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -48.123 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -454.173416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.173416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.644469 (E_RNA) where: Base-Base interactions energy: -340.126 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.427 local terms energy: -116.091789 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -471.716151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.716151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.416433 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -129.839 Base-Backbone interact. energy: 1.420 local terms energy: -133.524678 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -457.146908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.146908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.940244 (E_RNA) where: Base-Base interactions energy: -341.786 where: short stacking energy: -127.610 Base-Backbone interact. energy: 1.219 local terms energy: -119.372954 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -587.297815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660484 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.123 local terms energy: -164.556061 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -578.535728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.838675 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.005 local terms energy: -160.225894 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -52.249 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -574.080561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269811 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.000 local terms energy: -162.290478 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.581 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -563.912960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224694 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.000 local terms energy: -152.899838 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -557.720058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.720058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258045 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -151.458 Base-Backbone interact. energy: 0.634 local terms energy: -158.287076 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -555.239641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538513 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.488 local terms energy: -149.665589 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.299 (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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -538.303155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.755372 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.139 local terms energy: -151.229190 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.914 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: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -467.143515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.143515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323893 (E_RNA) where: Base-Base interactions energy: -340.847 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.006 local terms energy: -130.470774 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -426.071561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.071561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.169136 (E_RNA) where: Base-Base interactions energy: -321.934 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.670 local terms energy: -116.564901 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 13.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -468.983276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.983276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.137282 (E_RNA) where: Base-Base interactions energy: -347.086 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.378 local terms energy: -123.673851 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -590.308157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.308157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581382 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.001 local terms energy: -168.685697 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -580.734780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056811 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.041 local terms energy: -162.584499 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -574.207830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615407 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.001 local terms energy: -165.968895 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.533 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -564.722839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.722839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137529 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.001 local terms energy: -150.486776 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -558.110751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414022 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.002 local terms energy: -150.596640 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -542.229898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.229898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.726341 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.003 local terms energy: -140.688257 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -533.292894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.273040 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -153.188 Base-Backbone interact. energy: 0.182 local terms energy: -136.299884 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.883 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -481.135378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.135378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.992570 (E_RNA) where: Base-Base interactions energy: -350.904 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.073 local terms energy: -134.015701 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 3.857 (S_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: 184 Temperature: 1.300000 Total energy: -460.058298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.058298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.747896 (E_RNA) where: Base-Base interactions energy: -348.405 where: short stacking energy: -134.954 Base-Backbone interact. energy: -0.521 local terms energy: -114.399765 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -400.381724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.381724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.994224 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.075 local terms energy: -110.507009 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 11.613 (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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -585.546505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.546505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701815 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.002 local terms energy: -156.912600 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.530 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -579.098796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.098796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.537463 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.007 local terms energy: -160.403265 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -570.365537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.365537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930772 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.001 local terms energy: -158.771501 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.677 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -567.692367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083953 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.029 local terms energy: -150.507171 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -558.465593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.465593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562922 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.004 local terms energy: -147.074789 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -548.905410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.292911 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.242 local terms energy: -149.621247 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -546.178970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.178970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.790624 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.001 local terms energy: -151.138257 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.226 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -474.723398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.723398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.290977 (E_RNA) where: Base-Base interactions energy: -355.300 where: short stacking energy: -130.794 Base-Backbone interact. energy: -0.199 local terms energy: -123.267023 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -474.546402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.546402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.673913 (E_RNA) where: Base-Base interactions energy: -342.527 where: short stacking energy: -134.990 Base-Backbone interact. energy: 0.395 local terms energy: -135.542216 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -405.577200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.577200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.923621 (E_RNA) where: Base-Base interactions energy: -298.723 where: short stacking energy: -99.854 Base-Backbone interact. energy: -0.286 local terms energy: -112.914232 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -597.063833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.063833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334504 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.122 local terms energy: -168.622464 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.299 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: 186 Temperature: 0.950000 Total energy: -575.501741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821995 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.001 local terms energy: -154.678557 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -577.095485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239202 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.003 local terms energy: -159.828826 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -560.731995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122023 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.030 local terms energy: -144.193387 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -49.180 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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -551.013111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.089432 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.044 local terms energy: -139.651089 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -546.111259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.111259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328050 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.001 local terms energy: -142.389682 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -543.657453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.657453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.030847 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.007 local terms energy: -142.456292 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -51.607 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -480.663036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.663036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.644039 (E_RNA) where: Base-Base interactions energy: -354.876 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.717 local terms energy: -129.608309 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -468.987271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.987271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.524802 (E_RNA) where: Base-Base interactions energy: -345.608 where: short stacking energy: -130.059 Base-Backbone interact. energy: -0.294 local terms energy: -126.622941 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 3.538 (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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -401.565875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.565875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.903721 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.016 local terms energy: -113.748047 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -588.267754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512955 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.157 local terms energy: -164.300493 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.306 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -582.557287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855299 (E_RNA) where: Base-Base interactions energy: -415.286 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.000 local terms energy: -167.568692 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -575.813236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101532 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.000 local terms energy: -157.088965 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.193 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: 187 Temperature: 1.050000 Total energy: -559.483329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.483329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.777718 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.245 local terms energy: -149.493161 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -558.107966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.107966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.294925 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.336 local terms energy: -149.753867 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -557.399019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.766451 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.001 local terms energy: -145.061434 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -540.795288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.795288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.129868 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.003 local terms energy: -147.813202 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -46.874 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: 187 Temperature: 1.250000 Total energy: -479.413102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.413102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.218842 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.357 local terms energy: -129.938115 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -482.195408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.195408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.631846 (E_RNA) where: Base-Base interactions energy: -364.186 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.169 local terms energy: -120.276529 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -411.502563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.502563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.299844 (E_RNA) where: Base-Base interactions energy: -304.369 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.630 local terms energy: -123.301308 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 16.797 (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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -584.748763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897427 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.000 local terms energy: -169.089623 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.820 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: 188 Temperature: 0.950000 Total energy: -584.492766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522707 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.007 local terms energy: -161.706549 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -570.245488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.245488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757114 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.001 local terms energy: -153.336657 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -569.236316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.236316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522672 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.002 local terms energy: -159.250822 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.233 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -554.456627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.791836 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.246 local terms energy: -152.435239 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -47.934 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -542.246136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.641997 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.001 local terms energy: -148.513568 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -46.091 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -546.726612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.116020 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.123 local terms energy: -143.939665 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -47.713 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: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -473.147114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.147114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405634 (E_RNA) where: Base-Base interactions energy: -350.101 where: short stacking energy: -123.867 Base-Backbone interact. energy: 4.914 local terms energy: -130.219470 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -417.907801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.907801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.703587 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -121.379 Base-Backbone interact. energy: 0.481 local terms energy: -111.572028 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -445.889528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.889528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.466293 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -122.311 Base-Backbone interact. energy: 1.456 local terms energy: -112.150716 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -586.962163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.962163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180471 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.000 local terms energy: -168.099840 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -52.659 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -573.127054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533862 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.123 local terms energy: -146.684764 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -575.666624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.235622 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.001 local terms energy: -155.012058 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -47.954 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: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -568.116616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210565 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.137 local terms energy: -156.020492 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -555.061608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.061608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234743 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.281 local terms energy: -144.404150 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -545.996401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.996401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.256739 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.005 local terms energy: -154.531162 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -48.617 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -546.167013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.467511 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.088 local terms energy: -143.825398 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -479.853381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.853381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947081 (E_RNA) where: Base-Base interactions energy: -351.492 where: short stacking energy: -131.406 Base-Backbone interact. energy: 2.212 local terms energy: -132.667067 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -37.317 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -447.484820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.484820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.612792 (E_RNA) where: Base-Base interactions energy: -314.365 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.025 local terms energy: -142.222689 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -447.189864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.189864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.815799 (E_RNA) where: Base-Base interactions energy: -328.102 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.583 local terms energy: -123.133279 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -591.784164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957252 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.000 local terms energy: -161.808042 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.414 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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -575.760326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.760326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659309 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -162.731760 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.274 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -568.773632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889017 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.043 local terms energy: -150.360911 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -578.665702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041359 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.292 local terms energy: -161.979874 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -567.482488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861664 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.002 local terms energy: -156.930891 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.869 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -549.054807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465971 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.042 local terms energy: -143.295093 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -47.962 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -550.262966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.262966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.406704 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.133 local terms energy: -144.543662 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.878 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -481.848704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.848704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.438868 (E_RNA) where: Base-Base interactions energy: -360.594 where: short stacking energy: -137.324 Base-Backbone interact. energy: 2.449 local terms energy: -127.294774 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 3.590 (S_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: -452.233931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.233931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.858106 (E_RNA) where: Base-Base interactions energy: -345.780 where: short stacking energy: -132.128 Base-Backbone interact. energy: 0.637 local terms energy: -115.715364 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 8.624 (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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -452.833303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.568789 (E_RNA) where: Base-Base interactions energy: -339.198 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.003 local terms energy: -117.367126 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -34.483 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -590.624000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.761275 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.002 local terms energy: -163.534868 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -50.802 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: 191 Temperature: 0.950000 Total energy: -583.762244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892070 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.453 local terms energy: -167.218720 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.966 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: 191 Temperature: 1.000000 Total energy: -574.011787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281314 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.001 local terms energy: -157.370714 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -566.969187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366943 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.001 local terms energy: -158.038962 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -49.959 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -563.936942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393775 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.002 local terms energy: -154.219817 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -546.748852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.748852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.274386 (E_RNA) where: Base-Base interactions energy: -399.924 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.002 local terms energy: -147.348401 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -543.358087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.649086 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.583 local terms energy: -142.123735 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -492.464685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.464685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.797359 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -129.626 Base-Backbone interact. energy: 0.410 local terms energy: -131.509976 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -467.850568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.436947 (E_RNA) where: Base-Base interactions energy: -344.525 where: short stacking energy: -129.212 Base-Backbone interact. energy: 0.999 local terms energy: -125.911031 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -468.511593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.511593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.375959 (E_RNA) where: Base-Base interactions energy: -339.388 where: short stacking energy: -118.560 Base-Backbone interact. energy: 0.581 local terms energy: -131.569383 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -592.586090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784942 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.010 local terms energy: -172.853685 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -594.326513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739583 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.003 local terms energy: -177.090041 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -573.782367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184485 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.002 local terms energy: -159.156410 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -563.748305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024940 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.156 local terms energy: -146.886768 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.774 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -549.491441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.491441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424457 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.003 local terms energy: -146.571057 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -555.994397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592438 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.005 local terms energy: -152.417311 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.095 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -550.840059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119167 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.001 local terms energy: -147.962306 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.049 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: 192 Temperature: 1.250000 Total energy: -492.346518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487281 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.058 local terms energy: -133.488832 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -463.787963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.787963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.302825 (E_RNA) where: Base-Base interactions energy: -343.654 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.073 local terms energy: -121.576398 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -457.585353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.585353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.084685 (E_RNA) where: Base-Base interactions energy: -344.197 where: short stacking energy: -135.859 Base-Backbone interact. energy: 2.270 local terms energy: -119.561891 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 3.499 (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: 193 Temperature: 0.900000 Total energy: -584.012548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.012548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406625 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.280 local terms energy: -162.878193 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -582.767908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.767908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037382 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.001 local terms energy: -165.214626 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.260 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -576.283939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748250 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.006 local terms energy: -158.556479 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -557.447739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.907729 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.004 local terms energy: -152.297317 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -556.757174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253477 (E_RNA) where: Base-Base interactions energy: -405.128 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.165 local terms energy: -151.960269 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.988 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: 193 Temperature: 1.150000 Total energy: -557.690328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.690328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.885533 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.003 local terms energy: -156.969434 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -547.416826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.804807 (E_RNA) where: Base-Base interactions energy: -393.608 where: short stacking energy: -152.968 Base-Backbone interact. energy: 0.724 local terms energy: -154.921200 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.413 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -478.079586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.079586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.824930 (E_RNA) where: Base-Base interactions energy: -360.508 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.024 local terms energy: -120.292474 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -489.085939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.085939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.788698 (E_RNA) where: Base-Base interactions energy: -365.138 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.391 local terms energy: -125.259106 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -465.649798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.649798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713800 (E_RNA) where: Base-Base interactions energy: -355.763 where: short stacking energy: -125.808 Base-Backbone interact. energy: 1.346 local terms energy: -112.296846 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -586.038047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.038047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.430851 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.241 local terms energy: -156.137941 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -576.089651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600839 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.000 local terms energy: -166.343054 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -573.336606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581732 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.002 local terms energy: -166.679705 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -574.746199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863383 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.122 local terms energy: -161.755541 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -564.586037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.642043 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.245295 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -552.849894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055620 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.001 local terms energy: -144.328149 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -542.393232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.393232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.965716 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.123 local terms energy: -141.375409 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -482.490456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.490456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937550 (E_RNA) where: Base-Base interactions energy: -361.485 where: short stacking energy: -131.611 Base-Backbone interact. energy: -0.689 local terms energy: -120.763444 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -36.613 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -487.506887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.506887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.304417 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -129.414 Base-Backbone interact. energy: -0.236 local terms energy: -136.494118 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -440.599181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.599181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.013417 (E_RNA) where: Base-Base interactions energy: -327.427 where: short stacking energy: -120.256 Base-Backbone interact. energy: 0.504 local terms energy: -116.090617 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -594.729152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986981 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.002 local terms energy: -168.531153 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -578.140406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459099 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.026 local terms energy: -170.420046 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -585.306543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100952 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.006 local terms energy: -159.735187 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -563.480963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706251 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.002 local terms energy: -161.257181 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -566.254675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714473 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.001 local terms energy: -146.717479 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -558.433705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893805 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.004 local terms energy: -159.700946 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.156 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -544.437901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.240452 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.015 local terms energy: -146.313884 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.058 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -480.515792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.515792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.590101 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -140.081 Base-Backbone interact. energy: 0.353 local terms energy: -120.911389 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -482.350449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.350449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.052491 (E_RNA) where: Base-Base interactions energy: -354.540 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.509 local terms energy: -128.003724 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -36.101 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -466.498535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.498535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.844612 (E_RNA) where: Base-Base interactions energy: -334.119 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.673 local terms energy: -134.052838 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -35.625 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -585.497233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696150 (E_RNA) where: Base-Base interactions energy: -418.927 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.020 local terms energy: -166.748893 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -586.998622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635307 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.157 local terms energy: -164.910906 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -575.204877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000269 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.000 local terms energy: -163.861610 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.463 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: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -575.284254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601447 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.124 local terms energy: -160.496600 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.828 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -566.348229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685729 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.003 local terms energy: -158.834772 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.255 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -545.054180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.054180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481008 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.012 local terms energy: -146.337529 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -541.563315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.563315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971784 (E_RNA) where: Base-Base interactions energy: -389.740 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.585 local terms energy: -151.646173 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -482.528555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.162815 (E_RNA) where: Base-Base interactions energy: -367.251 where: short stacking energy: -142.547 Base-Backbone interact. energy: 0.010 local terms energy: -117.921737 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -475.088564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.088564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.172227 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.088 local terms energy: -124.525947 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -447.237477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.237477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.482386 (E_RNA) where: Base-Base interactions energy: -333.446 where: short stacking energy: -129.969 Base-Backbone interact. energy: 0.281 local terms energy: -121.317324 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -581.588896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795741 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.001 local terms energy: -164.864797 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -50.678 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -578.884997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.884997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144577 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.002 local terms energy: -157.379815 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.283 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: 197 Temperature: 1.000000 Total energy: -566.965447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.965447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356240 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.001 local terms energy: -154.544319 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.281 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -556.139886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797486 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.002 local terms energy: -162.564685 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.198 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -561.630119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086661 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.283 local terms energy: -151.983730 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -541.208957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.208957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653794 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -147.411 Base-Backbone interact. energy: 0.045 local terms energy: -148.797105 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -541.231741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.231741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175890 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.009 local terms energy: -153.638085 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -484.327102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.080263 (E_RNA) where: Base-Base interactions energy: -364.142 where: short stacking energy: -141.820 Base-Backbone interact. energy: 3.481 local terms energy: -125.420148 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -482.448884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.448884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.329773 (E_RNA) where: Base-Base interactions energy: -354.250 where: short stacking energy: -122.517 Base-Backbone interact. energy: 0.008 local terms energy: -129.088152 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -38.483 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -453.337409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.337409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.421168 (E_RNA) where: Base-Base interactions energy: -318.081 where: short stacking energy: -123.037 Base-Backbone interact. energy: -0.565 local terms energy: -137.775902 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -580.131317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499697 (E_RNA) where: Base-Base interactions energy: -425.514 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.001 local terms energy: -156.583045 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -579.844940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220518 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.043 local terms energy: -157.248878 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -572.139763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.139763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408148 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.003 local terms energy: -153.124609 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.177 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -563.441920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780850 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.001 local terms energy: -157.170756 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -566.415859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.677123 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.006 local terms energy: -149.159653 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -557.976573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.976573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490071 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.001 local terms energy: -155.474161 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -45.268 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -534.246438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.246438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543207 (E_RNA) where: Base-Base interactions energy: -402.726 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.001 local terms energy: -135.752943 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -467.083100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.083100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.156297 (E_RNA) where: Base-Base interactions energy: -343.101 where: short stacking energy: -127.170 Base-Backbone interact. energy: -0.190 local terms energy: -126.865177 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -482.185786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.185786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.919987 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.225 local terms energy: -123.832473 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -455.773067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.773067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.251208 (E_RNA) where: Base-Base interactions energy: -342.204 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.347 local terms energy: -115.700188 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -593.268424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446085 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.001 local terms energy: -162.052325 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -576.089944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166414 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.000 local terms energy: -162.084833 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -580.706169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.706169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724797 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.001 local terms energy: -161.043922 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -572.863835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697586 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.001 local terms energy: -151.681204 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -52.041 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: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -558.161169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.161169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481735 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.002 local terms energy: -148.239771 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -557.301492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.616504 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.001 local terms energy: -150.994517 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -550.997999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.997999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375981 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.003 local terms energy: -142.977977 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.830 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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -477.230828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.230828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.450508 (E_RNA) where: Base-Base interactions energy: -346.723 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.005 local terms energy: -134.722404 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -465.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.618067 (E_RNA) where: Base-Base interactions energy: -346.945 where: short stacking energy: -134.069 Base-Backbone interact. energy: -0.004 local terms energy: -121.668900 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -461.724187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.724187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.741812 (E_RNA) where: Base-Base interactions energy: -337.315 where: short stacking energy: -126.853 Base-Backbone interact. energy: 0.572 local terms energy: -126.998806 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -37.662 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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -591.364611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678542 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.002 local terms energy: -172.027573 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -578.525195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647463 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.001 local terms energy: -159.819918 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -574.415400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.415400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558222 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.006 local terms energy: -160.570323 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -52.122 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: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -566.170345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.544381 (E_RNA) where: Base-Base interactions energy: -417.741 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.001 local terms energy: -148.802724 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -550.472633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776825 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.012 local terms energy: -145.330815 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -554.092106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323151 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.001 local terms energy: -152.519615 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -538.860757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.860757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716012 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.003 local terms energy: -146.028830 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -486.643019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.532754 (E_RNA) where: Base-Base interactions energy: -359.349 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.041 local terms energy: -128.142771 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -36.950 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: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -464.536865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.536865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.230182 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.540 local terms energy: -111.999763 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 2.693 (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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -466.424443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.424443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.919117 (E_RNA) where: Base-Base interactions energy: -330.716 where: short stacking energy: -121.339 Base-Backbone interact. energy: -1.014 local terms energy: -138.189339 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -598.210546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401154 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.000 local terms energy: -173.430965 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -50.923 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: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -583.130063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446669 (E_RNA) where: Base-Base interactions energy: -411.406 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.000 local terms energy: -172.040794 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.591 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: 201 Temperature: 1.000000 Total energy: -575.185964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.185964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555018 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.045 local terms energy: -162.325455 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.960 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: 201 Temperature: 1.050000 Total energy: -560.626352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709017 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -147.519999 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -562.359959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.553458 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.002 local terms energy: -143.891695 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -48.149 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -559.655635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167986 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.002 local terms energy: -163.209609 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -541.156898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.156898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.506367 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.043 local terms energy: -147.511050 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -46.370 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -467.461526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.461526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.675430 (E_RNA) where: Base-Base interactions energy: -349.368 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.193 local terms energy: -119.114563 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -462.235614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.235614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.482131 (E_RNA) where: Base-Base interactions energy: -343.162 where: short stacking energy: -124.184 Base-Backbone interact. energy: -2.105 local terms energy: -120.751798 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -479.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.751118 (E_RNA) where: Base-Base interactions energy: -347.902 where: short stacking energy: -129.176 Base-Backbone interact. energy: 0.425 local terms energy: -135.274658 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -586.554003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.554003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751691 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.001 local terms energy: -159.995020 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -576.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998454 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.003 local terms energy: -154.578825 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.223 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: 202 Temperature: 1.000000 Total energy: -577.437126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.796261 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.125 local terms energy: -167.796588 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -565.696511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.696511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050817 (E_RNA) where: Base-Base interactions energy: -404.650 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.048 local terms energy: -161.353222 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -571.983916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413187 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.400 local terms energy: -155.400091 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -553.036848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258442 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.004 local terms energy: -159.368730 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -536.243640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.243640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617108 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.001 local terms energy: -144.093146 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -472.989256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.989256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.566665 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -125.541 Base-Backbone interact. energy: -0.005 local terms energy: -119.901851 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -35.248 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -478.946732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.946732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.926840 (E_RNA) where: Base-Base interactions energy: -360.528 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.727 local terms energy: -119.671847 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -461.193714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.193714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131543 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -128.978 Base-Backbone interact. energy: -2.271 local terms energy: -118.591424 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -35.548 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: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -582.327459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517101 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.001 local terms energy: -167.105396 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.537 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -580.122160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320662 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -161.114789 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.228 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: 203 Temperature: 1.000000 Total energy: -571.666977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259062 (E_RNA) where: Base-Base interactions energy: -406.091 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.001 local terms energy: -167.234782 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -568.327568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524419 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.156 local terms energy: -159.753680 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -561.781310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.781310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104309 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.002 local terms energy: -158.309008 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.796 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -559.828350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.828350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341376 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.019 local terms energy: -148.158399 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.382 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: 203 Temperature: 1.200000 Total energy: -541.546696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.546696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.244561 (E_RNA) where: Base-Base interactions energy: -393.084 where: short stacking energy: -155.132 Base-Backbone interact. energy: 0.499 local terms energy: -149.660269 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.071 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -492.835350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.835350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084634 (E_RNA) where: Base-Base interactions energy: -358.244 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.786 local terms energy: -134.054050 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -461.506821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.889726 (E_RNA) where: Base-Base interactions energy: -363.928 where: short stacking energy: -132.574 Base-Backbone interact. energy: -0.365 local terms energy: -98.597378 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -444.575785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.575785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.788339 (E_RNA) where: Base-Base interactions energy: -334.276 where: short stacking energy: -113.318 Base-Backbone interact. energy: 1.341 local terms energy: -115.573984 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -584.558367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924655 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.003 local terms energy: -162.311410 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -580.623877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.896016 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.001 local terms energy: -155.972926 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -574.510374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.510374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993845 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.000 local terms energy: -166.559289 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.088 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: 204 Temperature: 1.050000 Total energy: -565.071169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.113710 (E_RNA) where: Base-Base interactions energy: -401.981 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.004 local terms energy: -163.379887 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -551.840000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.840000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.601019 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.002 local terms energy: -155.286610 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -50.451 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -548.865020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.865020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.130538 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.035 local terms energy: -152.734580 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.940 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: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -499.391231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.391231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.538425 (E_RNA) where: Base-Base interactions energy: -363.553 where: short stacking energy: -142.510 Base-Backbone interact. energy: -0.734 local terms energy: -136.251785 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.000 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -533.712680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.712680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.083517 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.004 local terms energy: -142.210955 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -465.895095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.690551 (E_RNA) where: Base-Base interactions energy: -357.686 where: short stacking energy: -135.069 Base-Backbone interact. energy: 0.862 local terms energy: -113.026945 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -474.652995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.652995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.712016 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -129.526 Base-Backbone interact. energy: 0.391 local terms energy: -123.550145 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -592.031737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041665 (E_RNA) where: Base-Base interactions energy: -428.468 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.001 local terms energy: -163.573080 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -570.593784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778657 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.008 local terms energy: -158.633348 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -567.332327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567999 (E_RNA) where: Base-Base interactions energy: -413.531 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.208 local terms energy: -153.829305 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -561.943611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.943611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545458 (E_RNA) where: Base-Base interactions energy: -410.609 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.005 local terms energy: -151.931366 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.263 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -564.885075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.885075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121393 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.606 local terms energy: -157.541955 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.532 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: 205 Temperature: 1.150000 Total energy: -549.891574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.395004 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.575 local terms energy: -155.580959 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -497.835550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.835550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203674 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.339 local terms energy: -134.694608 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -534.659169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.659169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091840 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.002 local terms energy: -138.131449 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -49.226 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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -472.354485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.354485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.103386 (E_RNA) where: Base-Base interactions energy: -345.243 where: short stacking energy: -128.943 Base-Backbone interact. energy: 1.724 local terms energy: -131.588685 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -463.358354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.358354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.516420 (E_RNA) where: Base-Base interactions energy: -347.657 where: short stacking energy: -131.427 Base-Backbone interact. energy: -1.143 local terms energy: -118.716445 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -586.081121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437673 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.212 local terms energy: -164.476678 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -580.167485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706602 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.001 local terms energy: -156.982599 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -575.596170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961688 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.040 local terms energy: -156.992428 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.741 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -574.417708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.417708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.488551 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.003 local terms energy: -158.702949 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -562.572903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.956910 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.007 local terms energy: -160.778517 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -548.510045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.510045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010399 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.158 local terms energy: -145.428716 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -545.230322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.230322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010776 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.083 local terms energy: -145.521073 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.930 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -493.384078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.384078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.906610 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.240 local terms energy: -130.609115 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -464.054174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.054174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860296 (E_RNA) where: Base-Base interactions energy: -325.847 where: short stacking energy: -116.607 Base-Backbone interact. energy: 2.687 local terms energy: -141.700279 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -451.251681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.251681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.595512 (E_RNA) where: Base-Base interactions energy: -347.952 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.101 local terms energy: -107.543370 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -588.967575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342908 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.003 local terms energy: -174.152193 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -575.215663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575159 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.006 local terms energy: -159.848753 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.032 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -577.495130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.495130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.736988 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.795447 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -565.709655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175084 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.001 local terms energy: -149.827431 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.572 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -549.697061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.697061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343839 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.006 local terms energy: -150.071121 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -48.184 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -540.512258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.512258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.370516 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.001 local terms energy: -135.126063 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -544.047497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366645 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.049 local terms energy: -140.072244 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -46.168 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -476.901376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.901376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.133924 (E_RNA) where: Base-Base interactions energy: -353.214 where: short stacking energy: -121.188 Base-Backbone interact. energy: -1.347 local terms energy: -124.572668 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -462.858124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.858124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.826718 (E_RNA) where: Base-Base interactions energy: -334.317 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.023 local terms energy: -130.486679 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -462.589282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.589282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.324506 (E_RNA) where: Base-Base interactions energy: -342.634 where: short stacking energy: -130.551 Base-Backbone interact. energy: -0.366 local terms energy: -121.324821 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.735 (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: 208 Temperature: 0.900000 Total energy: -583.345689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.746795 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.010 local terms energy: -165.385431 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -581.693334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.693334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146685 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.001 local terms energy: -168.757222 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.036 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -579.249703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626027 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.001 local terms energy: -163.879658 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.264 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: 208 Temperature: 1.050000 Total energy: -556.911686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.334083 (E_RNA) where: Base-Base interactions energy: -404.658 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.042 local terms energy: -152.633716 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.521 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: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -561.412835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.779238 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.011 local terms energy: -155.427651 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.912 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -556.428223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.428223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.165240 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.001 local terms energy: -148.141541 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -560.113439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.113439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.448512 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.003 local terms energy: -149.781077 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.808 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: 208 Temperature: 1.250000 Total energy: -484.071098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.071098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.434168 (E_RNA) where: Base-Base interactions energy: -351.230 where: short stacking energy: -129.448 Base-Backbone interact. energy: -0.267 local terms energy: -133.937024 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -457.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.848329 (E_RNA) where: Base-Base interactions energy: -332.318 where: short stacking energy: -124.616 Base-Backbone interact. energy: 0.158 local terms energy: -130.688701 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -461.855218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.855218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.380089 (E_RNA) where: Base-Base interactions energy: -342.189 where: short stacking energy: -128.329 Base-Backbone interact. energy: -0.291 local terms energy: -124.899906 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 5.525 (S_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: 209 Temperature: 0.900000 Total energy: -575.929618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216036 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.002 local terms energy: -151.533718 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -579.303336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604234 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.001 local terms energy: -156.985955 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.227 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -571.706180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059225 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.280 local terms energy: -156.971210 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -48.536 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -566.812030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.109887 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.026 local terms energy: -153.945136 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.775 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -560.142418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.142418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438943 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.007 local terms energy: -154.461691 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.420 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: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -556.745619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.745619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369823 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.731 local terms energy: -142.792296 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -551.783094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431452 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.001 local terms energy: -145.437210 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -478.190984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.190984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.741970 (E_RNA) where: Base-Base interactions energy: -348.139 where: short stacking energy: -131.150 Base-Backbone interact. energy: 0.946 local terms energy: -135.548968 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -451.636345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.636345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.860163 (E_RNA) where: Base-Base interactions energy: -336.148 where: short stacking energy: -125.418 Base-Backbone interact. energy: 0.931 local terms energy: -118.642753 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -465.762792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.762792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.132860 (E_RNA) where: Base-Base interactions energy: -345.499 where: short stacking energy: -129.227 Base-Backbone interact. energy: 1.629 local terms energy: -125.262850 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 3.370 (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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -590.756784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.756784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956569 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.005 local terms energy: -169.672014 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.442 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: 210 Temperature: 0.950000 Total energy: -583.551156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779214 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.001 local terms energy: -165.126314 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -563.962974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.312460 (E_RNA) where: Base-Base interactions energy: -404.106 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.000 local terms energy: -160.205907 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -561.781113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.781113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339411 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.002 local terms energy: -154.229852 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.417 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -567.901057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.506687 (E_RNA) where: Base-Base interactions energy: -419.131 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.001 local terms energy: -149.373961 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -554.592158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.866136 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.156 local terms energy: -151.355825 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -545.056885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381886 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.003 local terms energy: -148.356258 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -480.753141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.753141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.822565 (E_RNA) where: Base-Base interactions energy: -349.643 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.090 local terms energy: -132.090052 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -467.659577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.659577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.662154 (E_RNA) where: Base-Base interactions energy: -349.943 where: short stacking energy: -125.049 Base-Backbone interact. energy: 0.346 local terms energy: -120.065216 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -423.126142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.126142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.340855 (E_RNA) where: Base-Base interactions energy: -305.338 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.025 local terms energy: -124.977671 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -590.603001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.603001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.837268 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.001 local terms energy: -165.608594 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.919 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -579.309813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580519 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.066 local terms energy: -158.389463 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -571.379359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918995 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.008 local terms energy: -156.938635 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.921 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: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -571.837757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243947 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.042 local terms energy: -156.137798 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -51.228 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -567.724604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865507 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.001 local terms energy: -153.047870 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -545.670085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122927 (E_RNA) where: Base-Base interactions energy: -393.911 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.001 local terms energy: -152.211276 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -49.595 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -560.138247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011926 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.002 local terms energy: -152.597922 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -482.417875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.417875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.889846 (E_RNA) where: Base-Base interactions energy: -349.088 where: short stacking energy: -133.448 Base-Backbone interact. energy: 2.849 local terms energy: -138.651144 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -473.721819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.721819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.065977 (E_RNA) where: Base-Base interactions energy: -341.200 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.289 local terms energy: -136.577726 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -426.740657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.740657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.467299 (E_RNA) where: Base-Base interactions energy: -312.320 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.222 local terms energy: -119.926230 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -35.689 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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -585.337709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.526111 (E_RNA) where: Base-Base interactions energy: -418.689 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.000 local terms energy: -166.836906 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -581.592535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794765 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.000 local terms energy: -160.072013 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -570.009088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.820801 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.005 local terms energy: -166.555514 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -566.617673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856049 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.003 local terms energy: -156.225726 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.770 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: 212 Temperature: 1.100000 Total energy: -566.966902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.787231 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.044 local terms energy: -150.430679 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.272 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -554.913254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.124293 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.045 local terms energy: -148.659034 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -545.258759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.258759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129871 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.001 local terms energy: -142.004924 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.709 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -475.325453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.325453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.700892 (E_RNA) where: Base-Base interactions energy: -350.161 where: short stacking energy: -130.807 Base-Backbone interact. energy: 5.257 local terms energy: -132.797269 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -37.662 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -468.073582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.073582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.621095 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -125.650 Base-Backbone interact. energy: 9.008 local terms energy: -128.921241 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -35.083 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: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -473.225412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.346163 (E_RNA) where: Base-Base interactions energy: -340.697 where: short stacking energy: -126.171 Base-Backbone interact. energy: -0.116 local terms energy: -139.533022 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -586.470504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.470504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633833 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.240 local terms energy: -163.612505 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -52.379 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: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -576.970480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.970480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590741 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -159.923 Base-Backbone interact. energy: 0.200 local terms energy: -157.811043 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.049 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -577.482175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806703 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.003 local terms energy: -156.428038 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.598 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -574.395847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139894 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.000 local terms energy: -165.535534 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -50.361 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -564.367324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.367324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254697 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.002 local terms energy: -159.960228 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.398 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -554.269742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.580044 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.293 local terms energy: -156.741270 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.098 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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -545.800375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.800375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.366782 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.602 local terms energy: -150.007360 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -486.287805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.287805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.576252 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.020 local terms energy: -131.602853 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -469.789717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.789717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.756884 (E_RNA) where: Base-Base interactions energy: -344.366 where: short stacking energy: -124.748 Base-Backbone interact. energy: 1.040 local terms energy: -128.431761 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -456.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.419192 (E_RNA) where: Base-Base interactions energy: -339.608 where: short stacking energy: -131.717 Base-Backbone interact. energy: 5.170 local terms energy: -124.981265 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -590.714927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054049 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.122 local terms energy: -171.554533 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.609 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -572.626855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.626855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743145 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.001 local terms energy: -157.586245 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -569.434244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282478 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.001 local terms energy: -157.184006 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.725 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -568.056285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.056285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545305 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.014 local terms energy: -163.553497 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -48.876 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: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -560.605005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.605005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252084 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.000 local terms energy: -154.501862 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.572 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -552.429034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558112 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.003 local terms energy: -144.598803 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -507.917810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.917810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.301761 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.220 local terms energy: -136.809418 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -40.928 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -529.659283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.210483 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.007 local terms energy: -147.626991 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -473.473159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.473159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.462649 (E_RNA) where: Base-Base interactions energy: -344.576 where: short stacking energy: -129.055 Base-Backbone interact. energy: 0.756 local terms energy: -131.642021 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -447.509301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.509301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.081848 (E_RNA) where: Base-Base interactions energy: -336.974 where: short stacking energy: -126.993 Base-Backbone interact. energy: -0.011 local terms energy: -113.097138 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -592.300733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667893 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.008 local terms energy: -170.673254 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -573.084668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609692 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.001 local terms energy: -154.807404 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -46.493 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -571.819844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920792 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.295 local terms energy: -155.183482 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -565.246645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643043 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.013 local terms energy: -153.343452 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.810 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -545.297414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.297414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558412 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.003 local terms energy: -138.552035 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -551.087771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.087771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199123 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.001 local terms energy: -151.809587 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -520.146627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.146627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866472 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -143.605 Base-Backbone interact. energy: 1.323 local terms energy: -140.858459 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -39.809 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: 215 Temperature: 1.250000 Total energy: -483.482165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.482165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.914620 (E_RNA) where: Base-Base interactions energy: -353.905 where: short stacking energy: -130.908 Base-Backbone interact. energy: 1.752 local terms energy: -134.972397 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -521.914983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.914983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.417480 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.002 local terms energy: -149.419867 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.016 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -463.407053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.407053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.790390 (E_RNA) where: Base-Base interactions energy: -354.809 where: short stacking energy: -133.510 Base-Backbone interact. energy: 2.746 local terms energy: -114.726762 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -582.107274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.441851 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.496 local terms energy: -164.660799 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.993 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -572.681533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961639 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.037 local terms energy: -159.238126 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -560.851557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924032 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.003 local terms energy: -160.159999 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -48.359 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -558.159609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493741 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.014 local terms energy: -150.467651 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -557.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.059902 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.291 local terms energy: -152.784857 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -539.988213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.988213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.394964 (E_RNA) where: Base-Base interactions energy: -392.874 where: short stacking energy: -146.750 Base-Backbone interact. energy: 0.186 local terms energy: -147.707175 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -45.307 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -506.291192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.071270 (E_RNA) where: Base-Base interactions energy: -365.174 where: short stacking energy: -132.170 Base-Backbone interact. energy: 0.910 local terms energy: -142.807230 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -40.542 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -476.665640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.665640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.939966 (E_RNA) where: Base-Base interactions energy: -349.505 where: short stacking energy: -133.313 Base-Backbone interact. energy: 1.496 local terms energy: -130.930797 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -464.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.458009 (E_RNA) where: Base-Base interactions energy: -332.682 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.846 local terms energy: -134.929701 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -35.865 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -522.313203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.208391 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.391 local terms energy: -136.999438 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -592.166573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.166573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270071 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.001 local terms energy: -165.006589 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.586 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -571.483975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.483975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862982 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.341 local terms energy: -152.471671 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -567.072378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524220 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.002 local terms energy: -154.354700 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -569.634524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.051754 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.165 local terms energy: -159.102156 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -546.778916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.778916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.969288 (E_RNA) where: Base-Base interactions energy: -396.269 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.017 local terms energy: -150.682356 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -518.842501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.644273 (E_RNA) where: Base-Base interactions energy: -372.052 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.052 local terms energy: -147.540802 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -41.120 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -529.770712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251760 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.242 local terms energy: -135.421938 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -465.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.536098 (E_RNA) where: Base-Base interactions energy: -351.778 where: short stacking energy: -128.356 Base-Backbone interact. energy: 0.674 local terms energy: -115.432916 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -453.386783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.715043 (E_RNA) where: Base-Base interactions energy: -339.067 where: short stacking energy: -124.373 Base-Backbone interact. energy: 0.675 local terms energy: -120.322677 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -507.733713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434441 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.027 local terms energy: -136.699544 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.003 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -592.340567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.340567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648024 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.001 local terms energy: -168.040397 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.451 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -572.998715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138717 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.002 local terms energy: -158.001052 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -571.286176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569315 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.631 local terms energy: -156.584377 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.243 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -563.426409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930110 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.016 local terms energy: -161.717063 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -553.512555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744124 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.049 local terms energy: -155.475532 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.641 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -516.741382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.741382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.602701 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -142.481 Base-Backbone interact. energy: 1.549 local terms energy: -137.817745 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -486.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.325993 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -134.999 Base-Backbone interact. energy: 1.348 local terms energy: -128.681174 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -34.350 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: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -524.632341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.632341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.474459 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.092 local terms energy: -138.273471 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.087 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -540.179322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.179322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532612 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.236 local terms energy: -138.435074 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -49.534 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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -475.394732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.394732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.012593 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -126.768 Base-Backbone interact. energy: 1.629 local terms energy: -136.211336 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -578.781099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985917 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.001 local terms energy: -155.517667 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -589.038624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237755 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.001 local terms energy: -164.575674 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -51.087 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -571.984787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349241 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.003 local terms energy: -157.661671 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -559.894962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.944573 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.156 local terms energy: -151.915698 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -560.865532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.865532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380505 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.003 local terms energy: -141.018810 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -48.545 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -495.768321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.768321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.966971 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -134.191 Base-Backbone interact. energy: 0.068 local terms energy: -137.558685 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -465.293630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.293630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.146055 (E_RNA) where: Base-Base interactions energy: -344.849 where: short stacking energy: -122.718 Base-Backbone interact. energy: 0.042 local terms energy: -122.339618 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -520.956544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.956544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.637452 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.158 local terms energy: -133.961480 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -48.113 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -515.944722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.944722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.548451 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.487 local terms energy: -135.536233 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -463.521481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.521481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.988601 (E_RNA) where: Base-Base interactions energy: -361.913 where: short stacking energy: -137.839 Base-Backbone interact. energy: 5.470 local terms energy: -108.545123 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -585.402669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.424829 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.004 local terms energy: -164.987340 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -578.366357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594383 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.699690 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -568.864405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042015 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.043 local terms energy: -160.396217 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.992 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -556.885458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188525 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.002 local terms energy: -145.873054 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.689 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -565.374368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736363 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.002 local terms energy: -153.225638 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -511.475465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.475465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.648807 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -144.867 Base-Backbone interact. energy: -1.040 local terms energy: -140.711041 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -36.375 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -544.685571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.685571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.232715 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.123 local terms energy: -150.838505 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.123 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -471.524853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.524853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.493732 (E_RNA) where: Base-Base interactions energy: -355.443 where: short stacking energy: -134.770 Base-Backbone interact. energy: -0.170 local terms energy: -117.880949 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -535.399797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.399797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732245 (E_RNA) where: Base-Base interactions energy: -393.586 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.026 local terms energy: -143.369037 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -473.684098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.684098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.981156 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.194 local terms energy: -120.442670 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -37.805 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: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -594.020615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.020615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236811 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.001 local terms energy: -170.629408 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -576.014236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399439 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -154.555856 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -572.300517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.379429 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.216 local terms energy: -164.249772 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -560.250978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790672 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.001 local terms energy: -159.412382 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.254 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -546.198629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.198629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.764199 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.019 local terms energy: -140.372552 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -557.231230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865751 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.044 local terms energy: -147.504918 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -51.291 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -495.098800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.098800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564421 (E_RNA) where: Base-Base interactions energy: -363.134 where: short stacking energy: -131.494 Base-Backbone interact. energy: 0.067 local terms energy: -135.496966 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -539.158113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.158113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541440 (E_RNA) where: Base-Base interactions energy: -395.423 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.001 local terms energy: -144.116630 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -46.349 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -487.312145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.312145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.961839 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -127.706 Base-Backbone interact. energy: 1.459 local terms energy: -129.808334 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -35.995 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -464.277877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.277877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.429806 (E_RNA) where: Base-Base interactions energy: -339.341 where: short stacking energy: -123.556 Base-Backbone interact. energy: -1.174 local terms energy: -126.914985 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -580.549460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938495 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.003 local terms energy: -163.277169 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -51.679 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: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -576.249322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.878298 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.083 local terms energy: -164.025959 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.022 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -569.586835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910837 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.001 local terms energy: -158.445514 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -569.952187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.319943 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.010 local terms energy: -152.962223 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.069 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -564.530005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.530005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785658 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.602 local terms energy: -157.898182 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -549.450074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.450074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.562307 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.165 local terms energy: -149.463646 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.224 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -539.452207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888529 (E_RNA) where: Base-Base interactions energy: -396.101 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.031 local terms energy: -143.757203 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.013 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -486.224358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.224358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.334689 (E_RNA) where: Base-Base interactions energy: -358.443 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.055 local terms energy: -130.837538 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -464.978145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.978145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.683318 (E_RNA) where: Base-Base interactions energy: -344.762 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.123 local terms energy: -121.798894 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -465.607306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.607306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.303673 (E_RNA) where: Base-Base interactions energy: -342.882 where: short stacking energy: -134.193 Base-Backbone interact. energy: 2.347 local terms energy: -127.769239 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -589.314578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892241 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.009 local terms energy: -166.915071 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -48.953 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: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -584.184983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.184983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337381 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.003 local terms energy: -157.612837 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -570.084703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.353094 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.279 local terms energy: -153.807263 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -567.293850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.505271 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.331643 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.677 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -561.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275004 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.001 local terms energy: -148.511108 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.430 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -555.327952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627904 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.578 local terms energy: -155.935929 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -46.699 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: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -545.512157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.512157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972719 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -149.017 Base-Backbone interact. energy: 0.777 local terms energy: -149.849647 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.313 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -485.055052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617475 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -132.673 Base-Backbone interact. energy: 0.267 local terms energy: -132.396730 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 4.562 (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: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -451.925560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.925560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.838476 (E_RNA) where: Base-Base interactions energy: -343.769 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.780 local terms energy: -110.850336 where: bonds (distance) C4'-P energy: -9.940 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -458.513196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.513196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.316948 (E_RNA) where: Base-Base interactions energy: -335.012 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.759 local terms energy: -125.546048 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -584.112702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471740 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.211 local terms energy: -167.258324 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.148 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -583.159787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.159787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909413 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.000 local terms energy: -170.543104 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -571.389107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.389107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560571 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.610 local terms energy: -161.032750 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -560.975390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.975390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637077 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.080 local terms energy: -158.239258 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -50.718 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -563.445490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880791 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.127 local terms energy: -147.908482 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -556.053118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480159 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.000 local terms energy: -152.196615 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -549.302934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.804109 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.001 local terms energy: -144.071315 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.501 (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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -481.800399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.800399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.980334 (E_RNA) where: Base-Base interactions energy: -362.167 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.157 local terms energy: -125.657124 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -462.301035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.301035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587965 (E_RNA) where: Base-Base interactions energy: -340.583 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.904 local terms energy: -124.101625 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -445.894563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.894563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.923581 (E_RNA) where: Base-Base interactions energy: -344.548 where: short stacking energy: -128.521 Base-Backbone interact. energy: -0.139 local terms energy: -103.236381 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -583.022129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711552 (E_RNA) where: Base-Base interactions energy: -411.928 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.041 local terms energy: -171.742033 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.499 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: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -579.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694293 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.002 local terms energy: -156.687741 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -570.852810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386833 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.002 local terms energy: -166.307316 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -569.553574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708465 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.045 local terms energy: -158.625864 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -555.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.737257 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.048 local terms energy: -143.751159 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.393 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -553.710421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799984 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.003 local terms energy: -157.518531 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -51.206 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -556.918606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.918606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455571 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -156.827 Base-Backbone interact. energy: 0.021 local terms energy: -152.386179 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -49.726 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -467.831746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.831746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.389646 (E_RNA) where: Base-Base interactions energy: -350.335 where: short stacking energy: -126.389 Base-Backbone interact. energy: 0.526 local terms energy: -124.581089 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 6.558 (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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -462.405894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299212 (E_RNA) where: Base-Base interactions energy: -341.897 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.058 local terms energy: -127.343845 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -448.512107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.512107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.501375 (E_RNA) where: Base-Base interactions energy: -342.395 where: short stacking energy: -119.467 Base-Backbone interact. energy: 3.759 local terms energy: -110.865555 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -585.969490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.969490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.214937 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.002 local terms energy: -168.876524 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -582.287476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454792 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.002 local terms energy: -171.368003 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.978 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -564.844459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007052 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.003 local terms energy: -151.888160 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -571.481274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552769 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.000 local terms energy: -155.704293 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -553.382421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.382421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739084 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.005 local terms energy: -156.031672 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -51.733 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -554.989839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105284 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.248 local terms energy: -153.847368 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -544.025304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311877 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -151.208 Base-Backbone interact. energy: 1.631 local terms energy: -143.406896 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -47.394 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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -459.087038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.081959 (E_RNA) where: Base-Base interactions energy: -325.495 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.089 local terms energy: -141.930453 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -464.448572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.448572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.422640 (E_RNA) where: Base-Base interactions energy: -341.601 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.556 local terms energy: -125.265379 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -437.083322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.083322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.611733 (E_RNA) where: Base-Base interactions energy: -319.306 where: short stacking energy: -125.970 Base-Backbone interact. energy: 0.236 local terms energy: -123.541942 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -575.700777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945964 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -161.435 Base-Backbone interact. energy: 0.519 local terms energy: -159.327433 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -587.340120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003172 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.122 local terms energy: -159.363510 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -51.405 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -583.659658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.082211 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.004 local terms energy: -160.269190 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.423 (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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -577.606640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.606640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048534 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.001 local terms energy: -165.024395 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.267 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: 227 Temperature: 1.100000 Total energy: -563.485762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710791 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.002 local terms energy: -152.935320 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.881 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -550.101866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560650 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.008 local terms energy: -150.976870 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.733 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -539.065175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.065175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.277674 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.002 local terms energy: -150.415340 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -465.856145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.856145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.307558 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -131.500 Base-Backbone interact. energy: 2.090 local terms energy: -121.580581 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -469.274588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.008840 (E_RNA) where: Base-Base interactions energy: -340.699 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.323 local terms energy: -130.987070 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -434.809961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.809961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.637709 (E_RNA) where: Base-Base interactions energy: -332.000 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.071 local terms energy: -106.567347 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -584.457172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.457172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611285 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.001 local terms energy: -167.922658 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -577.987345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.536014 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.299 local terms energy: -157.508392 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -50.499 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -573.359760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.359760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.541027 (E_RNA) where: Base-Base interactions energy: -406.084 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.666 local terms energy: -166.791796 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -565.440098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757383 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.000 local terms energy: -156.961270 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -51.810 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -552.193689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.193689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709274 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.124 local terms energy: -156.152778 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -48.624 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -555.599057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.289713 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.838684 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -537.168246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.661839 (E_RNA) where: Base-Base interactions energy: -396.198 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.006 local terms energy: -141.457883 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -45.591 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -456.020472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.020472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.232873 (E_RNA) where: Base-Base interactions energy: -342.451 where: short stacking energy: -122.356 Base-Backbone interact. energy: 1.146 local terms energy: -119.693287 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -454.094905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.094905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.236797 (E_RNA) where: Base-Base interactions energy: -335.600 where: short stacking energy: -121.714 Base-Backbone interact. energy: -0.125 local terms energy: -123.511883 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -454.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.449189 (E_RNA) where: Base-Base interactions energy: -325.151 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.662 local terms energy: -131.636737 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -588.361947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710220 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.001 local terms energy: -168.257289 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -51.966 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -578.893805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491561 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.826514 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -571.269765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.269765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438249 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.035 local terms energy: -158.507957 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -570.800430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.375479 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.002 local terms energy: -161.014843 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.588 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -555.096943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.096943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.501667 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.008 local terms energy: -147.115972 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.310 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -547.187685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745970 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.005 local terms energy: -153.161434 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.727 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -554.806642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.342429 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.011 local terms energy: -147.032688 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -51.168 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -435.725036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.108258 (E_RNA) where: Base-Base interactions energy: -316.931 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.557 local terms energy: -121.619734 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -450.513916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.513916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.907230 (E_RNA) where: Base-Base interactions energy: -334.621 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.741 local terms energy: -121.545285 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -447.020889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.020889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.905061 (E_RNA) where: Base-Base interactions energy: -332.040 where: short stacking energy: -132.284 Base-Backbone interact. energy: -1.092 local terms energy: -119.772574 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -591.362533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459495 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.576 local terms energy: -164.383135 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.962 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -580.083250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301490 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.002 local terms energy: -151.536583 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.903 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -585.370333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770561 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.002 local terms energy: -168.817565 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.116 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -562.663781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.663781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292540 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.009 local terms energy: -148.469785 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -556.171094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.289226 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.243 local terms energy: -146.333212 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -555.699400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.699400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120427 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.002 local terms energy: -152.241291 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.448 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: 230 Temperature: 1.200000 Total energy: -558.347373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594237 (E_RNA) where: Base-Base interactions energy: -407.047 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -151.545277 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -456.166631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.166631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.347422 (E_RNA) where: Base-Base interactions energy: -340.383 where: short stacking energy: -116.532 Base-Backbone interact. energy: 0.394 local terms energy: -120.357934 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -460.498665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.498665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.057840 (E_RNA) where: Base-Base interactions energy: -340.569 where: short stacking energy: -128.387 Base-Backbone interact. energy: 0.592 local terms energy: -123.081004 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 2.559 (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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -438.475642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.475642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.884805 (E_RNA) where: Base-Base interactions energy: -316.120 where: short stacking energy: -115.416 Base-Backbone interact. energy: 0.540 local terms energy: -127.305030 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -585.989437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197573 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.005 local terms energy: -160.674945 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.327 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -588.785154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168017 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.576 local terms energy: -168.587200 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.769 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -569.639309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012470 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.026 local terms energy: -157.479025 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.723 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: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -575.649289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025815 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.000 local terms energy: -169.928037 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.110 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -562.335281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.335281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590236 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -159.179798 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -549.599965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032852 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.005 local terms energy: -152.977480 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.096 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -540.019875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.019875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482537 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -154.349 Base-Backbone interact. energy: 0.823 local terms energy: -139.475390 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -478.241572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.241572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.381516 (E_RNA) where: Base-Base interactions energy: -355.327 where: short stacking energy: -132.684 Base-Backbone interact. energy: -0.073 local terms energy: -124.982208 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 2.140 (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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -480.298828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.298828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.330168 (E_RNA) where: Base-Base interactions energy: -357.141 where: short stacking energy: -134.474 Base-Backbone interact. energy: 3.037 local terms energy: -127.226475 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -36.743 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -459.786631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.786631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.853573 (E_RNA) where: Base-Base interactions energy: -347.551 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.003 local terms energy: -113.299482 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -591.997781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295427 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.003 local terms energy: -174.823106 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -578.201169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.201169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878902 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.004 local terms energy: -159.598049 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -578.181298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310885 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.001 local terms energy: -158.229658 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -570.913481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254301 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -158.186 Base-Backbone interact. energy: 0.073 local terms energy: -155.436917 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.047 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -560.924758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.323600 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.002 local terms energy: -156.320133 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.887 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -563.734332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.734332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832835 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.001 local terms energy: -157.488700 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -552.749739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084183 (E_RNA) where: Base-Base interactions energy: -405.515 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.024 local terms energy: -147.545498 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -51.402 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -480.684536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.684536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763395 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -131.089 Base-Backbone interact. energy: 1.522 local terms energy: -136.753415 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -36.197 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -442.828086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.425444 (E_RNA) where: Base-Base interactions energy: -328.964 where: short stacking energy: -111.739 Base-Backbone interact. energy: 0.936 local terms energy: -117.397936 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -482.478176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.478176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.779747 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -134.540 Base-Backbone interact. energy: 4.830 local terms energy: -129.575761 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 5.302 (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: 233 Temperature: 0.900000 Total energy: -577.388898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.709354 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.125 local terms energy: -157.448951 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -575.115741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.115741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650017 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.002 local terms energy: -160.001049 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -570.847988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.847988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.417919 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.291 local terms energy: -163.596267 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -567.537685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.154287 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.282 local terms energy: -158.077698 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -558.812298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321118 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.004 local terms energy: -153.985787 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -49.803 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -549.602391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167258 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.001 local terms energy: -147.802433 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -539.541792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023552 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.001 local terms energy: -154.706842 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -51.785 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: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -477.481746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.481746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892358 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -141.087 Base-Backbone interact. energy: 4.110 local terms energy: -124.412857 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -448.832641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.832641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.299445 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -137.649 Base-Backbone interact. energy: -1.346 local terms energy: -110.489809 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -472.404856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.404856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.262019 (E_RNA) where: Base-Base interactions energy: -348.148 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.430 local terms energy: -126.683933 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -587.282294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484625 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.006 local terms energy: -168.308628 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -577.109338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330751 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.000 local terms energy: -158.789493 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.067 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -576.458950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850842 (E_RNA) where: Base-Base interactions energy: -413.525 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.002 local terms energy: -163.323960 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.958 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: 234 Temperature: 1.050000 Total energy: -567.427008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.427008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867558 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.004 local terms energy: -154.735730 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -50.189 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: 234 Temperature: 1.100000 Total energy: -566.877275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.877275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523138 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.011 local terms energy: -148.481218 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -50.557 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -555.829981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.212922 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.002 local terms energy: -151.741884 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -50.325 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: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -553.054813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344864 (E_RNA) where: Base-Base interactions energy: -404.508 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.008 local terms energy: -148.828415 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -487.848801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.540247 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -131.049 Base-Backbone interact. energy: 5.123 local terms energy: -138.289084 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -479.750651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.750651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.434896 (E_RNA) where: Base-Base interactions energy: -362.593 where: short stacking energy: -138.083 Base-Backbone interact. energy: 3.562 local terms energy: -122.404037 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.684 (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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -439.080667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.080667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.048125 (E_RNA) where: Base-Base interactions energy: -324.690 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.405 local terms energy: -115.953157 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -582.944035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043483 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.303 local terms energy: -166.568107 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.679 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: 235 Temperature: 0.950000 Total energy: -583.459974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716171 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.002 local terms energy: -164.624083 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -575.529280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.529280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699888 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.019 local terms energy: -160.821496 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.777 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -567.712846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213702 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.240 local terms energy: -149.996733 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -563.846235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.215671 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.205643 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -556.651519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.103382 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.041 local terms energy: -157.234796 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -539.344082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.871061 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.008 local terms energy: -142.917364 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -45.095 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -475.771790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.771790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.627269 (E_RNA) where: Base-Base interactions energy: -352.471 where: short stacking energy: -133.920 Base-Backbone interact. energy: -0.571 local terms energy: -125.584513 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -457.368620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.368620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016503 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.378 local terms energy: -110.072990 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -453.684379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.684379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529917 (E_RNA) where: Base-Base interactions energy: -339.621 where: short stacking energy: -125.419 Base-Backbone interact. energy: 0.631 local terms energy: -116.539099 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -587.732682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.732682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086910 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.000 local terms energy: -166.624548 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -574.344633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725450 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.006 local terms energy: -157.864349 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -576.137101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.390582 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.000 local terms energy: -157.335478 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -569.776841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.776841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966027 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.005 local terms energy: -152.641097 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -48.814 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -557.306269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.306269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707807 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.009 local terms energy: -156.215364 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.847 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -560.247426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.247426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480131 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.005 local terms energy: -149.500063 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.890 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: 236 Temperature: 1.200000 Total energy: -530.061242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.061242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261015 (E_RNA) where: Base-Base interactions energy: -398.330 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.003 local terms energy: -131.928228 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -500.165120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.165120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100273 (E_RNA) where: Base-Base interactions energy: -376.581 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.551 local terms energy: -126.967345 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -477.570367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.499274 (E_RNA) where: Base-Base interactions energy: -356.268 where: short stacking energy: -133.590 Base-Backbone interact. energy: 2.101 local terms energy: -125.331563 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -464.886850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.886850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.346312 (E_RNA) where: Base-Base interactions energy: -343.356 where: short stacking energy: -133.039 Base-Backbone interact. energy: 2.384 local terms energy: -127.374272 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -582.658758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.889232 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.001 local terms energy: -159.951819 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.515 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -588.142691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574162 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.000 local terms energy: -163.681085 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -573.563551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156367 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.001 local terms energy: -159.777574 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.435 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -576.613537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.978919 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.124 local terms energy: -155.812650 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.522 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -568.044678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.272707 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.001 local terms energy: -152.678030 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -556.870421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.424138 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.166 local terms energy: -146.759624 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -47.066 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -538.268966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.268966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.515536 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.001 local terms energy: -139.750934 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -478.722806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.722806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.436190 (E_RNA) where: Base-Base interactions energy: -350.445 where: short stacking energy: -127.381 Base-Backbone interact. energy: 3.127 local terms energy: -135.118078 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -480.347660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.347660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.859738 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -126.462 Base-Backbone interact. energy: -1.424 local terms energy: -122.647739 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -455.803831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.803831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.685841 (E_RNA) where: Base-Base interactions energy: -343.039 where: short stacking energy: -125.742 Base-Backbone interact. energy: 1.147 local terms energy: -116.793754 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -586.848325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221772 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.000 local terms energy: -166.767734 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.537 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -588.812929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059549 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.003 local terms energy: -165.213707 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -583.872312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132157 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.002 local terms energy: -165.816632 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.663 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: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -562.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515168 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.005 local terms energy: -153.660873 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -566.380206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246026 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -155.924865 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -51.052 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -555.270990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.270990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.393040 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.006 local terms energy: -144.086260 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -542.547333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.547333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787173 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.003 local terms energy: -146.539762 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -45.789 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -495.047123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.047123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.438580 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -130.888 Base-Backbone interact. energy: 2.432 local terms energy: -127.179366 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -454.477938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.477938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999093 (E_RNA) where: Base-Base interactions energy: -338.337 where: short stacking energy: -116.731 Base-Backbone interact. energy: 2.525 local terms energy: -121.186219 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -457.673970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.673970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.090290 (E_RNA) where: Base-Base interactions energy: -333.862 where: short stacking energy: -124.663 Base-Backbone interact. energy: 1.899 local terms energy: -130.127439 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -37.086 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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -588.232510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571006 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.001 local terms energy: -167.296022 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -52.331 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: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -580.209361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508699 (E_RNA) where: Base-Base interactions energy: -418.919 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.002 local terms energy: -162.359238 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -573.106014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907067 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.000 local terms energy: -157.838269 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.366 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -565.449222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136237 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.001 local terms energy: -153.893277 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -561.884271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.884271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.576640 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.001 local terms energy: -159.761466 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -556.721461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.121511 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.385 local terms energy: -146.947859 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -552.151985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789213 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.004 local terms energy: -156.641501 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.112 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -474.233540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.233540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.782724 (E_RNA) where: Base-Base interactions energy: -350.968 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.078 local terms energy: -126.735971 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.047 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -472.366227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844318 (E_RNA) where: Base-Base interactions energy: -361.175 where: short stacking energy: -136.249 Base-Backbone interact. energy: 2.005 local terms energy: -116.236206 where: bonds (distance) C4'-P energy: -4.028 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -465.563144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.563144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.228322 (E_RNA) where: Base-Base interactions energy: -330.438 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.548 local terms energy: -139.242489 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -592.546393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.546393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801965 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.000 local terms energy: -167.124501 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -577.582687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305036 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.166 local terms energy: -166.416508 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -571.839518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220630 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.001 local terms energy: -157.326133 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -560.354370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534282 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.001 local terms energy: -156.101731 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.688 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -549.228884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.228884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.382509 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.083 local terms energy: -149.439045 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -558.377977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584603 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.122 local terms energy: -156.435223 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -546.583695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.583695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.951680 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.636 local terms energy: -145.713341 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -481.263617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849863 (E_RNA) where: Base-Base interactions energy: -355.487 where: short stacking energy: -133.564 Base-Backbone interact. energy: 0.396 local terms energy: -130.758699 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -482.322957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.118859 (E_RNA) where: Base-Base interactions energy: -369.469 where: short stacking energy: -135.544 Base-Backbone interact. energy: -0.422 local terms energy: -113.228083 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -34.652 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -481.441238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.441238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.344944 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -134.810 Base-Backbone interact. energy: 3.269 local terms energy: -132.131159 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -597.569896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.569896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.696396 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.002 local terms energy: -170.390330 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -50.353 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -577.693976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223105 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.002 local terms energy: -161.066449 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -566.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351772 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.001 local terms energy: -150.038095 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -570.089586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527729 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.042 local terms energy: -154.716848 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.187 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -547.163866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537541 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.306 local terms energy: -138.260598 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -46.892 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -556.563430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916175 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.042 local terms energy: -142.436467 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -545.291663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.291663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.233119 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -161.704 Base-Backbone interact. energy: 0.608 local terms energy: -140.071710 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -502.463555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.926048 (E_RNA) where: Base-Base interactions energy: -372.444 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.957 local terms energy: -129.524970 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -37.671 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -450.434630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.242596 (E_RNA) where: Base-Base interactions energy: -330.286 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.109 local terms energy: -123.847086 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 3.808 (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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -470.401682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.106842 (E_RNA) where: Base-Base interactions energy: -353.026 where: short stacking energy: -122.488 Base-Backbone interact. energy: 6.047 local terms energy: -125.145940 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -589.438867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656366 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.170 local terms energy: -172.925914 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -52.427 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: 242 Temperature: 0.950000 Total energy: -592.451500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.685308 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.000 local terms energy: -170.357035 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -51.684 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -576.747792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.011871 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.001 local terms energy: -163.307244 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -561.723737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126207 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.005 local terms energy: -154.763015 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -550.394551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536010 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.017 local terms energy: -147.788196 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -554.633202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.633202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039708 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.001 local terms energy: -149.548547 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.598 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -558.601974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931304 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.214 local terms energy: -158.205078 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -488.892116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.892116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025093 (E_RNA) where: Base-Base interactions energy: -356.732 where: short stacking energy: -129.347 Base-Backbone interact. energy: -1.197 local terms energy: -134.096134 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -479.049152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.049152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.715627 (E_RNA) where: Base-Base interactions energy: -356.927 where: short stacking energy: -136.493 Base-Backbone interact. energy: 4.928 local terms energy: -128.716439 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -448.840106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.840106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.055963 (E_RNA) where: Base-Base interactions energy: -332.984 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.043 local terms energy: -118.028757 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -585.182597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365733 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.239 local terms energy: -163.440326 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.197 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: 243 Temperature: 0.950000 Total energy: -572.939935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095337 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.001 local terms energy: -150.168865 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.472 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -582.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359032 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.000 local terms energy: -155.538237 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -570.253083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715710 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.001 local terms energy: -157.512298 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -562.228446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509791 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.000 local terms energy: -159.169990 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -49.982 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: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -556.504938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751617 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.000 local terms energy: -161.397703 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -546.448433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.521711 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.001 local terms energy: -148.041356 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.408 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -498.908983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.908983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.600252 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -141.608 Base-Backbone interact. energy: 3.985 local terms energy: -132.090448 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -42.375 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -490.187201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.187201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.631880 (E_RNA) where: Base-Base interactions energy: -364.863 where: short stacking energy: -136.215 Base-Backbone interact. energy: -1.368 local terms energy: -125.400760 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -421.276896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.276896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.580842 (E_RNA) where: Base-Base interactions energy: -308.038 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.409 local terms energy: -126.133798 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 13.304 (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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -591.423391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736912 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.003 local terms energy: -167.997505 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -584.007301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.103853 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.001 local terms energy: -157.028145 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.436 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -579.180356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459931 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.003 local terms energy: -159.174580 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.559 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: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -569.266256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688361 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.001 local terms energy: -154.081982 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.321 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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -553.505819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811395 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.001 local terms energy: -154.690367 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.703 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -550.222376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.822388 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.001 local terms energy: -135.393774 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -46.181 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: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -496.990495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.990495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.110150 (E_RNA) where: Base-Base interactions energy: -377.262 where: short stacking energy: -136.953 Base-Backbone interact. energy: 0.542 local terms energy: -121.389404 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -533.308929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.441675 (E_RNA) where: Base-Base interactions energy: -388.268 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.001 local terms energy: -145.172707 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -477.634776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.634776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.728149 (E_RNA) where: Base-Base interactions energy: -350.269 where: short stacking energy: -129.594 Base-Backbone interact. energy: -0.060 local terms energy: -128.399223 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -398.693014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.693014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.323319 (E_RNA) where: Base-Base interactions energy: -278.331 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.495 local terms energy: -129.497564 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 9.630 (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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -590.287285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660999 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.086 local terms energy: -167.950939 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -52.973 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -577.793463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.793463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.414356 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.025 local terms energy: -165.178553 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.020 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -572.880679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.880679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.218255 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.008 local terms energy: -162.951086 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -559.927878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.439593 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.000 local terms energy: -149.632538 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -46.875 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -557.040830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.040830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365677 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.000 local terms energy: -151.813075 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.722 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -542.802653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.802653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.949697 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.005 local terms energy: -139.381284 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -492.249650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.249650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.056219 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -137.721 Base-Backbone interact. energy: 3.439 local terms energy: -136.836158 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -39.824 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -543.778575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.104132 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -156.886 Base-Backbone interact. energy: 0.149 local terms energy: -139.328298 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -453.242791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.242791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.070579 (E_RNA) where: Base-Base interactions energy: -328.006 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.709 local terms energy: -132.354865 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 7.828 (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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -404.836165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.836165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.382370 (E_RNA) where: Base-Base interactions energy: -288.899 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.006 local terms energy: -121.478140 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 5.546 (S_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: 246 Temperature: 0.900000 Total energy: -586.887281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.291782 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.004 local terms energy: -171.666708 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -582.432308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812556 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.002 local terms energy: -169.964129 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -570.361382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.932461 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.001 local terms energy: -162.105888 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.283 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: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -563.493192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686675 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.001 local terms energy: -151.646285 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.640 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: 246 Temperature: 1.100000 Total energy: -569.209309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646534 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.001 local terms energy: -158.206112 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -563.856377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028759 (E_RNA) where: Base-Base interactions energy: -405.506 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.290 local terms energy: -158.232625 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.560 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: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -548.119461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.119461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375709 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.001 local terms energy: -136.383583 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -503.023002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.023002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865708 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.101 local terms energy: -122.808177 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -479.748029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.748029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.903338 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.799 local terms energy: -134.373869 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -414.564825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.564825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.443188 (E_RNA) where: Base-Base interactions energy: -298.133 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.561 local terms energy: -128.749523 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 12.878 (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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -587.216370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410417 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.006 local terms energy: -165.678994 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -581.319477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.319477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638415 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.281 local terms energy: -164.045144 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -574.694267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691503 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.149 local terms energy: -161.433298 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -561.787810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865546 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.004 local terms energy: -149.840202 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -562.319425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.319425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.754215 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.001 local terms energy: -153.582722 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.299 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: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -553.357887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.357887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.628421 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.014 local terms energy: -157.390703 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -557.607431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.997045 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.123 local terms energy: -150.841091 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.179 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -503.166535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.166535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.047755 (E_RNA) where: Base-Base interactions energy: -380.568 where: short stacking energy: -143.991 Base-Backbone interact. energy: 0.968 local terms energy: -124.448522 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -37.682 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -485.721725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.721725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.805105 (E_RNA) where: Base-Base interactions energy: -368.625 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.022 local terms energy: -118.158950 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -428.476822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.476822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.288731 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.582 local terms energy: -130.315103 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 11.812 (S_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: 248 Temperature: 0.900000 Total energy: -593.024443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126356 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.042 local terms energy: -164.704230 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.666 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -581.117314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156854 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.001 local terms energy: -163.902135 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.040 (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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -570.823853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133568 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.303 local terms energy: -160.875213 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -50.869 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -577.883922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.883922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991662 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.002 local terms energy: -163.496596 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -563.465002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.704855 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.000 local terms energy: -159.475782 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.976 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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -553.218047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646824 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.031 local terms energy: -140.153377 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -49.485 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: 248 Temperature: 1.200000 Total energy: -512.172988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490460 (E_RNA) where: Base-Base interactions energy: -372.006 where: short stacking energy: -142.939 Base-Backbone interact. energy: 2.900 local terms energy: -143.383574 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -43.534 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -548.690938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.690938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903765 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.001 local terms energy: -151.319472 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -474.711667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.711667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234662 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -119.236 Base-Backbone interact. energy: 0.353 local terms energy: -131.908220 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -409.315103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.315103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.408168 (E_RNA) where: Base-Base interactions energy: -297.648 where: short stacking energy: -114.163 Base-Backbone interact. energy: 0.458 local terms energy: -123.217681 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -584.995652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.063839 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.042 local terms energy: -165.473455 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -580.544332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.544332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823264 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.010 local terms energy: -157.551088 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -575.520831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947712 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.001 local terms energy: -162.704674 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.561 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -562.833329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.833329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.341936 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.174 local terms energy: -154.473931 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.495 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -562.116853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723315 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.000 local terms energy: -154.692494 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -510.998043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047593 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.654 local terms energy: -139.465703 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -541.508054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998626 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.006 local terms energy: -151.508196 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -48.770 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: 249 Temperature: 1.250000 Total energy: -553.696467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997986 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.583 local terms energy: -153.651746 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -47.580 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -454.561633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.561633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.760791 (E_RNA) where: Base-Base interactions energy: -327.396 where: short stacking energy: -111.972 Base-Backbone interact. energy: -0.021 local terms energy: -129.343698 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 2.199 (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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -405.462145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.462145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272002 (E_RNA) where: Base-Base interactions energy: -293.363 where: short stacking energy: -103.317 Base-Backbone interact. energy: -0.429 local terms energy: -115.479804 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -587.975826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154823 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -158.813 Base-Backbone interact. energy: 0.532 local terms energy: -172.134652 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -572.374786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830733 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.000 local terms energy: -157.714460 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.643 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: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -571.008487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281457 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.001 local terms energy: -157.479541 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -567.452419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.745350 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.046 local terms energy: -154.265316 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -522.133587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.133587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.005013 (E_RNA) where: Base-Base interactions energy: -372.107 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.492 local terms energy: -151.510230 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -553.785609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295633 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.632 local terms energy: -144.478625 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.812 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -544.250755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.250755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956905 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.042 local terms energy: -147.796866 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -542.324504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.324504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.619484 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.172 local terms energy: -144.889613 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -46.208 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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -473.939375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.939375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.913831 (E_RNA) where: Base-Base interactions energy: -338.627 where: short stacking energy: -122.368 Base-Backbone interact. energy: -0.334 local terms energy: -136.952495 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -37.500 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -395.264854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.264854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.015873 (E_RNA) where: Base-Base interactions energy: -282.042 where: short stacking energy: -110.561 Base-Backbone interact. energy: -0.136 local terms energy: -125.838034 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 12.751 (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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -585.877728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.877728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361233 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.003 local terms energy: -164.434157 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.064 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -580.039777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222626 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.167 local terms energy: -161.623663 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -574.989133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118805 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.011 local terms energy: -153.740989 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -521.325664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.325664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.553093 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -143.498 Base-Backbone interact. energy: 2.571 local terms energy: -159.380210 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -557.471071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875010 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.023 local terms energy: -161.975920 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.795 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -560.212213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.383501 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.242 local terms energy: -158.241107 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -550.613869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304301 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.413 local terms energy: -146.343288 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.523 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -526.630165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.630165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921377 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.027 local terms energy: -144.616158 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.291 (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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -485.594295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.594295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.316386 (E_RNA) where: Base-Base interactions energy: -371.233 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.128 local terms energy: -116.555669 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -399.735685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.735685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.421694 (E_RNA) where: Base-Base interactions energy: -293.765 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.490 local terms energy: -119.166253 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 13.686 (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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -579.459835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967394 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.127 local terms energy: -164.776275 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.447 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -579.928195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.578009 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.017 local terms energy: -159.325657 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -53.637 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: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -570.850355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235176 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.001 local terms energy: -149.985168 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.105 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: 252 Temperature: 1.050000 Total energy: -527.886505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.886505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.638098 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.929 local terms energy: -141.752933 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -556.236850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.236850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.637684 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.002 local terms energy: -154.033544 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.289 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -570.919556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146130 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.004 local terms energy: -159.844394 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.907 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -550.769438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.769438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.269218 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.004 local terms energy: -145.229800 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -49.105 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -527.272247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.272247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.330164 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.594 local terms energy: -132.946217 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -533.247483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.487034 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.121 local terms energy: -127.613895 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -456.596640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.596640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.831960 (E_RNA) where: Base-Base interactions energy: -349.520 where: short stacking energy: -126.768 Base-Backbone interact. energy: 0.423 local terms energy: -113.735503 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -587.897411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085744 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.243 local terms energy: -167.820814 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -52.342 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -581.293299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.567266 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.241 local terms energy: -159.180717 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -577.395397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783174 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.122 local terms energy: -166.029809 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.800 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -570.430440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.430440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744932 (E_RNA) where: Base-Base interactions energy: -409.644 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.002 local terms energy: -161.099569 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -518.866877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.866877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385053 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -146.052 Base-Backbone interact. energy: 1.079 local terms energy: -131.751036 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -557.944508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.944508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.145134 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.041 local terms energy: -150.881915 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -546.506407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972839 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.424 local terms energy: -151.695100 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.572 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -540.955510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.425279 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -151.656 Base-Backbone interact. energy: 1.024 local terms energy: -153.233117 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -51.074 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -529.262080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.262080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618197 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.234 local terms energy: -136.378547 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -465.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.344920 (E_RNA) where: Base-Base interactions energy: -335.116 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.187 local terms energy: -138.041068 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -593.296269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543340 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.027 local terms energy: -179.918816 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -585.083185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244356 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -163.685 Base-Backbone interact. energy: 0.164 local terms energy: -165.229057 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -569.177540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480315 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.006 local terms energy: -159.467242 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.753 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: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -556.900016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637043 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.159 local terms energy: -150.214505 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -46.682 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -555.851052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.851052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817503 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.023 local terms energy: -155.635125 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -512.253939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.253939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.754693 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.629 local terms energy: -150.043306 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 1.501 (S_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: 254 Temperature: 1.200000 Total energy: -546.643083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.643083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.344083 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.020 local terms energy: -154.335114 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -47.825 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -529.976632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.550771 (E_RNA) where: Base-Base interactions energy: -384.704 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.030 local terms energy: -146.788772 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -516.053508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.869361 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.174 local terms energy: -133.556287 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -48.928 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -471.962176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.962176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242229 (E_RNA) where: Base-Base interactions energy: -349.449 where: short stacking energy: -132.613 Base-Backbone interact. energy: 1.544 local terms energy: -125.337324 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.280 (S_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: 255 Temperature: 0.900000 Total energy: -589.065736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.065736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524372 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.813 local terms energy: -170.939898 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.172 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -576.252602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.252602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687227 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.001 local terms energy: -162.343865 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -568.779251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963014 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.002 local terms energy: -157.464375 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -51.043 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -573.845191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132832 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.001 local terms energy: -164.337829 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.148 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: 255 Temperature: 1.100000 Total energy: -553.280037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.280037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600507 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.002 local terms energy: -146.742224 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -541.263255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.263255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.789765 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.030 local terms energy: -143.969226 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.728 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: 255 Temperature: 1.200000 Total energy: -505.688024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.273049 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -149.125 Base-Backbone interact. energy: 2.754 local terms energy: -132.603894 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -42.104 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -522.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.851947 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.028 local terms energy: -134.845420 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -526.654024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.654024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.465029 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.003 local terms energy: -133.830929 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -47.672 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: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -478.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.110875 (E_RNA) where: Base-Base interactions energy: -358.099 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.002 local terms energy: -122.009666 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -584.110227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312624 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.002 local terms energy: -161.777741 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -585.892514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.892514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233956 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.000 local terms energy: -166.104985 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -574.461733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.610163 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.000 local terms energy: -157.912634 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -571.295988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.650497 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.010 local terms energy: -162.240857 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -554.887454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.887454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190499 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.001 local terms energy: -143.623294 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -546.269076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.269076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490386 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.005 local terms energy: -137.233319 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -528.774635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.723223 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.044 local terms energy: -144.065860 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -496.029081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.278947 (E_RNA) where: Base-Base interactions energy: -377.792 where: short stacking energy: -143.340 Base-Backbone interact. energy: 5.992 local terms energy: -125.592575 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -508.276650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.352071 (E_RNA) where: Base-Base interactions energy: -374.852 where: short stacking energy: -141.875 Base-Backbone interact. energy: 1.226 local terms energy: -136.726103 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -481.664074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.664074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.651707 (E_RNA) where: Base-Base interactions energy: -354.866 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.312 local terms energy: -129.473386 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -579.236013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623967 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.332 local terms energy: -157.820257 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -577.972048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.972048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418925 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.002 local terms energy: -159.882767 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -576.036144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123287 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.001 local terms energy: -159.537227 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.038 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -564.536108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.536108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805420 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.001 local terms energy: -160.148226 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -560.822465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118542 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -154.779 Base-Backbone interact. energy: 0.465 local terms energy: -151.457454 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.330 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -536.553527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.438365 (E_RNA) where: Base-Base interactions energy: -396.453 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.763 local terms energy: -140.222517 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -543.617177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211715 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.009 local terms energy: -145.221339 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -516.314050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.314050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.796572 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -138.954 Base-Backbone interact. energy: -0.003 local terms energy: -144.997659 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 1.483 (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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -492.088612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.088612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.554291 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.136 local terms energy: -127.294286 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -442.886161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.886161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.074786 (E_RNA) where: Base-Base interactions energy: -319.602 where: short stacking energy: -114.177 Base-Backbone interact. energy: -0.035 local terms energy: -124.437719 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -583.659712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822173 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.001 local terms energy: -163.005567 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -574.130742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386062 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.002 local terms energy: -158.414979 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -561.236409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.236409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691686 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.171 local terms energy: -151.031889 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -567.396303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352575 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.001 local terms energy: -152.002059 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -547.167471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.933938 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.035 local terms energy: -150.919720 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -557.457282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.457282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979758 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.002 local terms energy: -149.597437 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.703 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -540.879435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159319 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.011 local terms energy: -146.692106 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -512.521972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.521972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.215876 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.003 local terms energy: -126.341797 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -492.611240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.611240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.517162 (E_RNA) where: Base-Base interactions energy: -361.719 where: short stacking energy: -142.560 Base-Backbone interact. energy: -1.750 local terms energy: -131.048907 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -465.570458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.653003 (E_RNA) where: Base-Base interactions energy: -346.718 where: short stacking energy: -128.101 Base-Backbone interact. energy: -0.370 local terms energy: -120.565360 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -581.237950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.237950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433911 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.014 local terms energy: -164.538271 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -575.056440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.056440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307225 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.001 local terms energy: -161.857126 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -574.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047506 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -157.948452 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -560.589644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810671 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.002 local terms energy: -153.746278 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.600 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -560.442791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533453 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.157 local terms energy: -150.672825 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -542.345016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.345016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.570058 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.008 local terms energy: -142.809934 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -49.286 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -548.546857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.041191 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.127 local terms energy: -155.663983 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.460 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -521.115712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762798 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.003 local terms energy: -131.170300 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -44.157 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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -469.853791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.853791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.800437 (E_RNA) where: Base-Base interactions energy: -358.685 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.391 local terms energy: -113.724115 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 2.947 (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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -451.902243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.902243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.744668 (E_RNA) where: Base-Base interactions energy: -334.204 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.013 local terms energy: -123.527928 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -580.761494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858434 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.006 local terms energy: -166.563680 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.752 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -582.084976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.084976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805643 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.012 local terms energy: -168.387940 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.332 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -570.416361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762626 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -158.697925 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -49.290 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -562.758050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.948716 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.003 local terms energy: -147.840061 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -48.953 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -558.964446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462264 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.003 local terms energy: -149.034801 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.339 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -549.336326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.336326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769104 (E_RNA) where: Base-Base interactions energy: -395.326 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.000 local terms energy: -154.443142 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.192 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: 260 Temperature: 1.200000 Total energy: -540.846474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.846474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792057 (E_RNA) where: Base-Base interactions energy: -391.631 where: short stacking energy: -145.692 Base-Backbone interact. energy: 1.698 local terms energy: -151.858422 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.357 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -525.381076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.381076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.062067 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.002 local terms energy: -143.338784 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -497.056530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.056530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.837221 (E_RNA) where: Base-Base interactions energy: -369.697 where: short stacking energy: -140.485 Base-Backbone interact. energy: -1.268 local terms energy: -126.872219 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -460.601688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.601688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.686667 (E_RNA) where: Base-Base interactions energy: -330.268 where: short stacking energy: -125.268 Base-Backbone interact. energy: 1.209 local terms energy: -134.628160 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -582.563899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741385 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.001 local terms energy: -166.291557 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -580.719792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141671 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.123 local terms energy: -161.984472 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -573.540922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180601 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.007 local terms energy: -161.984336 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -569.767676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896751 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -160.632392 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -556.254215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.660590 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.239 local terms energy: -152.227829 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.419 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -551.323808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716205 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.001 local terms energy: -149.091219 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -551.583964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.583964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088783 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.002 local terms energy: -153.189233 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.625 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: 261 Temperature: 1.250000 Total energy: -517.392223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.392223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200918 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -143.735 Base-Backbone interact. energy: 0.092 local terms energy: -142.721772 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -518.424630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.424630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.891563 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.001 local terms energy: -126.838297 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -46.425 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -453.348243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.348243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.064825 (E_RNA) where: Base-Base interactions energy: -324.490 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.276 local terms energy: -135.299184 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -582.893726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921512 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.280 local terms energy: -162.978367 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -577.763658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.060901 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.001 local terms energy: -156.726454 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -574.629788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874948 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.007 local terms energy: -159.131764 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -561.623805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820437 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.001 local terms energy: -151.658962 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.385 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -555.254494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658600 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.042 local terms energy: -143.304498 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.156 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -544.527823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.618686 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.001 local terms energy: -143.775493 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -543.195562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.195562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621346 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.006 local terms energy: -136.410646 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -480.216829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.216829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.248292 (E_RNA) where: Base-Base interactions energy: -351.005 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.717 local terms energy: -129.526649 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -36.334 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -525.099022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.741631 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.014 local terms energy: -138.770106 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -428.278295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.278295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.390321 (E_RNA) where: Base-Base interactions energy: -311.849 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.403 local terms energy: -123.138232 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -576.652626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.652626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999212 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.005 local terms energy: -165.891987 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.614 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -581.271476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.632965 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.003 local terms energy: -161.950161 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.739 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -566.381874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724530 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.002 local terms energy: -154.018443 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -564.762104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.762104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.809065 (E_RNA) where: Base-Base interactions energy: -415.896 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.010 local terms energy: -148.902873 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -549.757528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.757528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590356 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.019 local terms energy: -150.565791 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.208 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: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -545.380915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.892158 (E_RNA) where: Base-Base interactions energy: -403.930 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.003 local terms energy: -141.959026 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -47.848 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: 263 Temperature: 1.200000 Total energy: -545.679517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083831 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -154.479 Base-Backbone interact. energy: 1.459 local terms energy: -146.247072 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.629 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -525.348675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.348675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.951467 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.005 local terms energy: -134.141141 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -44.712 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -481.899212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.899212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.502532 (E_RNA) where: Base-Base interactions energy: -362.334 where: short stacking energy: -135.616 Base-Backbone interact. energy: 0.281 local terms energy: -120.449528 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -34.205 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -402.150203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.885931 (E_RNA) where: Base-Base interactions energy: -296.283 where: short stacking energy: -110.479 Base-Backbone interact. energy: -0.558 local terms energy: -115.044823 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 9.736 (S_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: 264 Temperature: 0.900000 Total energy: -577.720659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.720659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175135 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.158 local terms energy: -161.015784 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.808 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: 264 Temperature: 0.950000 Total energy: -575.432764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535637 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.001 local terms energy: -164.368450 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.223 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -582.479500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504931 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.003 local terms energy: -167.505093 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -565.481460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921946 (E_RNA) where: Base-Base interactions energy: -410.410 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.003 local terms energy: -155.508842 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -557.027358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388284 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -160.343 Base-Backbone interact. energy: 1.773 local terms energy: -151.755510 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.713 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -553.305348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.524201 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.005 local terms energy: -156.659742 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -530.890319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.425036 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.003 local terms energy: -137.301049 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -45.932 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -540.113862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.113862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758469 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.001 local terms energy: -137.065903 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -466.083120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.083120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.524985 (E_RNA) where: Base-Base interactions energy: -358.499 where: short stacking energy: -127.685 Base-Backbone interact. energy: 1.099 local terms energy: -110.125577 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -405.923797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.548813 (E_RNA) where: Base-Base interactions energy: -300.929 where: short stacking energy: -111.849 Base-Backbone interact. energy: -1.059 local terms energy: -116.560540 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 12.625 (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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -583.872717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084587 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.616 local terms energy: -164.853456 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -586.625413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.625413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026294 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.012 local terms energy: -162.684012 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.348 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -565.720771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.592763 (E_RNA) where: Base-Base interactions energy: -405.307 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.023 local terms energy: -161.262897 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -554.092551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237327 (E_RNA) where: Base-Base interactions energy: -400.467 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.015 local terms energy: -154.754981 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.967 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -553.584192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144994 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.003 local terms energy: -152.777003 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -551.585817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021697 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.002 local terms energy: -152.359888 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -49.858 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -530.634880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.634880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001519 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.159 local terms energy: -126.254560 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -532.201555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.201555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.534642 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.003 local terms energy: -131.693888 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -469.579106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.397074 (E_RNA) where: Base-Base interactions energy: -346.979 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.219 local terms energy: -123.198705 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -32.089 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -397.558597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.558597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.786933 (E_RNA) where: Base-Base interactions energy: -282.768 where: short stacking energy: -103.093 Base-Backbone interact. energy: -2.461 local terms energy: -124.557176 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -588.251386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458400 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.006 local terms energy: -160.667001 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.302 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -575.443732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533189 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.354902 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -571.844195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.844195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010609 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.002 local terms energy: -153.735463 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.684 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -560.570633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733834 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.173 local terms energy: -157.269605 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -50.211 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: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -559.597307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.597307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987815 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.001 local terms energy: -150.913010 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -46.816 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -538.110718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.110718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908542 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -143.125 Base-Backbone interact. energy: -0.008 local terms energy: -149.666338 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -50.022 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -545.406681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.406681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.823305 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.003 local terms energy: -142.262453 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -531.927045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305636 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.033 local terms energy: -141.380386 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -469.544898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.544898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.789179 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -125.523 Base-Backbone interact. energy: 0.637 local terms energy: -128.385031 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -418.106166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.106166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.015720 (E_RNA) where: Base-Base interactions energy: -310.799 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.282 local terms energy: -112.934574 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -595.254354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.254354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420297 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.122 local terms energy: -169.040064 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.933 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -571.705619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000895 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.000 local terms energy: -155.824165 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -51.038 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -573.145554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.145554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490474 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.002 local terms energy: -158.493530 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -567.697076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.697076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282491 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.488 local terms energy: -156.884256 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.871 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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -562.334388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.334388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719332 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.305 local terms energy: -148.071791 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -551.594411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932329 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.001 local terms energy: -144.910091 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -553.708383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550510 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.001 local terms energy: -150.849072 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.787 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -536.057306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429340 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.005 local terms energy: -142.734898 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -481.144058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.144058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.314252 (E_RNA) where: Base-Base interactions energy: -351.967 where: short stacking energy: -132.826 Base-Backbone interact. energy: 0.146 local terms energy: -130.526508 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -404.135563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.458638 (E_RNA) where: Base-Base interactions energy: -302.875 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.098 local terms energy: -110.485446 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -582.387608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451833 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.002 local terms energy: -161.835554 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.693 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: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -574.805272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.805272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840623 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.010 local terms energy: -156.965145 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -573.900722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478617 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.000 local terms energy: -160.487406 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.511 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: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -574.183745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.183745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936421 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.123 local terms energy: -157.617388 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -541.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819820 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.002 local terms energy: -143.402644 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -46.988 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -564.158530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599745 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.002 local terms energy: -152.913242 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.803 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: 268 Temperature: 1.200000 Total energy: -542.852142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.852142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251165 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.574 local terms energy: -142.286369 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -540.102309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.102309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417715 (E_RNA) where: Base-Base interactions energy: -400.771 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.001 local terms energy: -139.645096 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -474.338082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.338082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.568583 (E_RNA) where: Base-Base interactions energy: -356.480 where: short stacking energy: -134.983 Base-Backbone interact. energy: 3.378 local terms energy: -123.822321 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -392.350076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.350076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.097165 (E_RNA) where: Base-Base interactions energy: -283.167 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.129 local terms energy: -118.801474 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -584.441696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874278 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.587 local terms energy: -160.464212 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -590.644625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772211 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.000 local terms energy: -168.056610 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -583.295971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.295971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.521604 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.001 local terms energy: -160.037629 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -48.666 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -567.435994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781497 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.008 local terms energy: -162.170146 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.592 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -551.142740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574616 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.001 local terms energy: -146.157873 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -542.779540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.152752 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.001 local terms energy: -144.581546 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -549.119042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.327216 (E_RNA) where: Base-Base interactions energy: -404.267 where: short stacking energy: -154.602 Base-Backbone interact. energy: 1.756 local terms energy: -146.815384 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -534.925068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.271780 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.006 local terms energy: -132.728027 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.141 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -498.300102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.300102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.032538 (E_RNA) where: Base-Base interactions energy: -369.359 where: short stacking energy: -143.277 Base-Backbone interact. energy: 2.412 local terms energy: -133.497127 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -438.955493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.545086 (E_RNA) where: Base-Base interactions energy: -320.382 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.018 local terms energy: -121.144958 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -583.635292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978778 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -163.436227 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -572.603273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.603273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033898 (E_RNA) where: Base-Base interactions energy: -410.644 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.631 local terms energy: -161.759342 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -579.477460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543394 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.002 local terms energy: -164.849754 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -568.830939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.394520 (E_RNA) where: Base-Base interactions energy: -404.595 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.001 local terms energy: -164.798456 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -548.532930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.532930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627800 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.019 local terms energy: -144.879688 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -539.232590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.232590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.572945 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.159 local terms energy: -128.518795 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -49.104 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -547.165659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.165659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762279 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.002 local terms energy: -145.902448 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.028 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -547.040127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383792 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.005 local terms energy: -148.010348 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -47.763 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -483.484886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.484886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.943190 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.773 local terms energy: -133.541131 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -503.972333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.972333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.335580 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.003 local terms energy: -125.159875 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -45.494 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -584.570341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977081 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.004 local terms energy: -163.343822 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -578.720537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.720537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903361 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.239 local terms energy: -164.662854 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -562.929929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.929929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604426 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.161 local terms energy: -148.150747 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -48.418 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -564.091516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.091516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415132 (E_RNA) where: Base-Base interactions energy: -408.225 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.001 local terms energy: -156.623329 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -570.486865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.486865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643147 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -149.462569 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -50.939 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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -547.202830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.202830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609345 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.042 local terms energy: -138.545645 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -9.190 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -527.818770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.818770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.176959 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.018 local terms energy: -134.586070 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.519 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -548.822581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.822581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042192 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.047 local terms energy: -148.811236 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -49.286 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -488.629808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.400283 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -133.758 Base-Backbone interact. energy: 0.117 local terms energy: -129.722817 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -37.890 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -507.864129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.324352 (E_RNA) where: Base-Base interactions energy: -380.240 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.010 local terms energy: -128.073890 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -581.559468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560567 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -160.937911 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -576.566837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.566837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868402 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.001 local terms energy: -162.439517 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -50.422 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -563.325763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736261 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.004 local terms energy: -157.431972 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -566.193426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794571 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.001 local terms energy: -164.528570 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -556.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360089 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.124 local terms energy: -156.807767 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -562.455131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.569963 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.210491 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -541.494300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.755695 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.166 local terms energy: -141.544968 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.947 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -544.814154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.814154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174681 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.001 local terms energy: -148.913000 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -528.852829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455806 (E_RNA) where: Base-Base interactions energy: -393.883 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.002 local terms energy: -135.571277 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.621 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -475.291212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.424556 (E_RNA) where: Base-Base interactions energy: -361.206 where: short stacking energy: -128.093 Base-Backbone interact. energy: 0.308 local terms energy: -117.847739 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -596.217915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.217915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808709 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.000 local terms energy: -171.888509 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -572.360613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.360613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633630 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.001 local terms energy: -156.059360 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.330 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -569.057448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123608 (E_RNA) where: Base-Base interactions energy: -408.749 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.003 local terms energy: -160.371482 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -568.672573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.150697 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.008 local terms energy: -155.390559 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -556.910381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.910381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189759 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.000 local terms energy: -158.073096 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.388 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -546.736840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.736840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.025366 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.002 local terms energy: -147.112035 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -48.758 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -539.340492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.340492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.268641 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.004 local terms energy: -131.230347 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -47.936 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -535.133353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.133353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.943070 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.130 local terms energy: -123.167539 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -49.069 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -520.432790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.432790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.068800 (E_RNA) where: Base-Base interactions energy: -380.754 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.117 local terms energy: -140.197538 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -48.586 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -451.776578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.776578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576350 (E_RNA) where: Base-Base interactions energy: -335.551 where: short stacking energy: -128.099 Base-Backbone interact. energy: 3.506 local terms energy: -123.576336 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -592.316795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409271 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.041 local terms energy: -169.367727 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.568 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -576.746365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.746365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821721 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.018 local terms energy: -162.466049 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -566.143503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418036 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.014 local terms energy: -159.793628 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -565.402788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661669 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -157.694 Base-Backbone interact. energy: 1.394 local terms energy: -163.965114 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -562.752380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081520 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.001 local terms energy: -150.535327 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -48.231 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: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -541.160250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706995 (E_RNA) where: Base-Base interactions energy: -394.931 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.004 local terms energy: -146.772269 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.744 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -556.179622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526956 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.123 local terms energy: -152.154384 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.845 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -533.950756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.950756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.303000 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.002 local terms energy: -144.089925 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -535.415771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.415771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.158938 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.003 local terms energy: -139.017720 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -443.777078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.777078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.674761 (E_RNA) where: Base-Base interactions energy: -324.642 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.225 local terms energy: -121.808088 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -587.764405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.764405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052210 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.003 local terms energy: -160.582203 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -575.177072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192939 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.043 local terms energy: -154.343797 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -569.819380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323854 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.003 local terms energy: -156.028087 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -564.584512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791046 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.001 local terms energy: -157.408951 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.182 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -566.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.688736 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.291 local terms energy: -153.906186 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.378 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -555.413357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.998027 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.003 local terms energy: -154.523100 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.747 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -532.741027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.741027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139503 (E_RNA) where: Base-Base interactions energy: -381.848 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.004 local terms energy: -151.287598 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.954 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -539.140256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.639827 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.003 local terms energy: -132.836968 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -540.900324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.900324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.225032 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.001 local terms energy: -144.761327 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -51.859 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -459.600170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.600170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.071693 (E_RNA) where: Base-Base interactions energy: -328.446 where: short stacking energy: -115.174 Base-Backbone interact. energy: 0.603 local terms energy: -133.228883 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -583.784816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127933 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.291 local terms energy: -161.132532 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -576.768068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081961 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.280 local terms energy: -166.966143 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -572.374411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572289 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.577 local terms energy: -157.877411 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -573.838272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072295 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.005 local terms energy: -152.092441 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -561.333728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.333728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.498382 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.083 local terms energy: -153.949281 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.434 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: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -550.710054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.710054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534941 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.005 local terms energy: -141.941376 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.953 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -554.460933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.460933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134373 (E_RNA) where: Base-Base interactions energy: -410.118 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.004 local terms energy: -145.012430 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.743 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -527.729294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.729294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.022989 (E_RNA) where: Base-Base interactions energy: -378.135 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.350 local terms energy: -149.537564 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -47.103 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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -532.680300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.680300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783029 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.978 local terms energy: -138.575239 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -47.646 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -465.594344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.594344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.430716 (E_RNA) where: Base-Base interactions energy: -349.029 where: short stacking energy: -130.659 Base-Backbone interact. energy: 2.515 local terms energy: -119.916353 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.836 (S_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: 277 Temperature: 0.900000 Total energy: -579.705656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.705656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085718 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.001 local terms energy: -158.143337 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.236 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -578.869881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121953 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.042 local terms energy: -160.579279 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -578.593581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906124 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.000 local terms energy: -151.887381 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -51.297 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -572.129653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666318 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.840139 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.542 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -558.894544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512880 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.125 local terms energy: -150.787248 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -561.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.527639 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.737951 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -538.383935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.650180 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.023 local terms energy: -148.231265 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -537.009684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.009684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830947 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.001 local terms energy: -145.708887 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -46.893 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -513.526579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978465 (E_RNA) where: Base-Base interactions energy: -380.514 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.043 local terms energy: -134.421758 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -461.812235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.812235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.459774 (E_RNA) where: Base-Base interactions energy: -346.941 where: short stacking energy: -126.884 Base-Backbone interact. energy: 0.384 local terms energy: -117.445328 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -586.063873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.569039 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -157.779193 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -582.495766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.693174 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -163.379704 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -51.891 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -572.011769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468262 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.167 local terms energy: -158.291551 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.297 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -573.068371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376586 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.002 local terms energy: -160.735937 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.787 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: 278 Temperature: 1.100000 Total energy: -551.586964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.586964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785646 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.575 local terms energy: -140.081969 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -566.785642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096043 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.158 local terms energy: -155.980050 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.936 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -538.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949392 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.002 local terms energy: -146.401363 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.204 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -531.781052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.781052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.104023 (E_RNA) where: Base-Base interactions energy: -385.557 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.028 local terms energy: -146.519149 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -49.346 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -513.314760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737305 (E_RNA) where: Base-Base interactions energy: -384.902 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.002 local terms energy: -128.833304 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -42.630 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -459.591734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.591734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.165408 (E_RNA) where: Base-Base interactions energy: -352.506 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.479 local terms energy: -108.835063 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -596.004024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216280 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.002 local terms energy: -173.308504 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -578.121577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.121577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569033 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.415 local terms energy: -162.493158 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -568.042347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232311 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.001 local terms energy: -152.874711 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -568.494254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.711382 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.123 local terms energy: -160.226398 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -561.157077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682943 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.004 local terms energy: -155.118928 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -47.944 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -540.138378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.138378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851494 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.008 local terms energy: -142.282640 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -544.701718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.701718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.105115 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.490 local terms energy: -143.031869 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.220 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -532.019362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135120 (E_RNA) where: Base-Base interactions energy: -392.251 where: short stacking energy: -148.404 Base-Backbone interact. energy: 0.222 local terms energy: -140.106240 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -519.778084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.778084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.163493 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.079 local terms energy: -123.768288 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -454.084569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.084569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.191396 (E_RNA) where: Base-Base interactions energy: -334.576 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.434 local terms energy: -124.328568 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -580.690952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086703 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.165 local terms energy: -160.053286 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.242 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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -570.502660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.668000 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.125 local terms energy: -156.976052 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.093 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -576.328107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644274 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.001 local terms energy: -155.338095 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -562.351114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.351114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629588 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.001 local terms energy: -149.823984 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -557.341585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.341585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199190 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.005 local terms energy: -146.601942 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -555.058442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.058442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.939390 (E_RNA) where: Base-Base interactions energy: -402.407 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.002 local terms energy: -153.530820 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.134 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -534.417456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.417456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.020380 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.284 local terms energy: -144.706934 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -45.609 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -534.408920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.408920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.821724 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.000 local terms energy: -148.328247 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -49.523 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -468.671945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.171684 (E_RNA) where: Base-Base interactions energy: -351.266 where: short stacking energy: -134.779 Base-Backbone interact. energy: 1.930 local terms energy: -120.834966 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 1.500 (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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -499.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.416584 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.577 local terms energy: -128.551049 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -42.406 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -590.436029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667052 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.001 local terms energy: -163.210978 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -49.116 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -574.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.812659 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.003 local terms energy: -162.770953 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.773 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: 281 Temperature: 1.000000 Total energy: -572.547352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764500 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.016 local terms energy: -153.428063 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -568.410600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.410600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800689 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.789 local terms energy: -154.453082 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.980 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -558.644517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001905 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.083 local terms energy: -152.294387 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -561.532823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862717 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.239 local terms energy: -154.606950 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.371 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -540.374329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.374329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.111976 (E_RNA) where: Base-Base interactions energy: -385.599 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.002 local terms energy: -155.511327 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -542.838616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.838616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.586764 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.046 local terms energy: -146.529723 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.522 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -474.884682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.924639 (E_RNA) where: Base-Base interactions energy: -343.335 where: short stacking energy: -124.747 Base-Backbone interact. energy: -1.304 local terms energy: -134.285901 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -512.335596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.778572 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.017 local terms energy: -125.766395 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -45.207 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -586.571444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033232 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.001 local terms energy: -170.667822 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -51.491 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: 282 Temperature: 0.950000 Total energy: -584.693285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195195 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.002 local terms energy: -159.260719 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.882 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -570.975967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313687 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.044 local terms energy: -158.667898 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -569.529526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.529526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233580 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.414 local terms energy: -153.089078 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.626 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: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -562.378922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641213 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.000 local terms energy: -162.564868 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.413 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: 282 Temperature: 1.150000 Total energy: -550.379516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.379516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.844114 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.075 local terms energy: -159.623246 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.810 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -536.488786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.488786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.789391 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.002 local terms energy: -138.103340 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -541.687623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.687623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161015 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.411 local terms energy: -139.674943 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -49.250 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -517.502236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078862 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.009 local terms energy: -145.401970 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -456.056679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.056679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.391307 (E_RNA) where: Base-Base interactions energy: -331.795 where: short stacking energy: -127.886 Base-Backbone interact. energy: 6.276 local terms energy: -133.871901 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -588.991122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200996 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.000 local terms energy: -165.418343 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.804 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -572.810839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.207330 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.002 local terms energy: -151.536238 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -577.714726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927094 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.415 local terms energy: -157.234106 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -567.381641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.600467 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.575 local terms energy: -152.756981 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.327 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: 283 Temperature: 1.100000 Total energy: -555.091733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.385651 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.001 local terms energy: -150.239342 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -552.086247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660041 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.017 local terms energy: -155.363930 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.909 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: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -541.947578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326760 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.122 local terms energy: -148.183652 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.141 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: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -535.840356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.840356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.074711 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.076 local terms energy: -143.513668 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.277 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -498.280408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889198 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.459 local terms energy: -129.556715 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -40.901 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -468.769071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.769071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698352 (E_RNA) where: Base-Base interactions energy: -346.026 where: short stacking energy: -126.482 Base-Backbone interact. energy: -0.169 local terms energy: -123.503509 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -577.951956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.951956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809004 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.002 local terms energy: -162.835245 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -583.049919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243715 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -157.316055 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -585.313193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348746 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.289 local terms energy: -168.514604 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -574.271931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581349 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.023 local terms energy: -165.857925 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -48.940 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -556.565771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.735683 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.292 local terms energy: -145.426846 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -555.841361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600292 (E_RNA) where: Base-Base interactions energy: -406.303 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.004 local terms energy: -150.292901 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.322 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -560.350866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650321 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.000 local terms energy: -156.389211 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -542.069809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.411835 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.027 local terms energy: -141.444869 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -475.689109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.712576 (E_RNA) where: Base-Base interactions energy: -354.721 where: short stacking energy: -131.667 Base-Backbone interact. energy: 0.020 local terms energy: -124.246268 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -514.241690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.241690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.454888 (E_RNA) where: Base-Base interactions energy: -377.014 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.171 local terms energy: -138.269970 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -585.915391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237508 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.000 local terms energy: -168.935398 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -578.887697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.887697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989561 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.002 local terms energy: -160.869922 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -574.050817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467917 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.041 local terms energy: -160.446765 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.698 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: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -558.654545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.654545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.973512 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.249 local terms energy: -141.137198 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -552.820911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961448 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.492 local terms energy: -151.272766 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -549.092490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.413539 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.004 local terms energy: -148.787577 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -47.688 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -550.099644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711536 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.001 local terms energy: -154.356106 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.212 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: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -538.312563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.312563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.700327 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.002 local terms energy: -152.234944 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.308 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -485.438132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.438132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.475229 (E_RNA) where: Base-Base interactions energy: -344.966 where: short stacking energy: -134.176 Base-Backbone interact. energy: 0.137 local terms energy: -141.646501 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -38.405 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -520.555848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228343 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.002 local terms energy: -135.883666 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -580.828395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294083 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.041 local terms energy: -165.288250 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -576.838608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.233280 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.002 local terms energy: -158.475105 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.017 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -579.479930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599811 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.043 local terms energy: -157.984768 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -564.368079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.368079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585785 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.004 local terms energy: -156.556569 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -555.505547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020518 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.002 local terms energy: -152.522081 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.116 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: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -557.726437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175457 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.010 local terms energy: -145.416351 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.578 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -556.807922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.034777 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.003 local terms energy: -150.641753 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -47.906 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -545.795174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569648 (E_RNA) where: Base-Base interactions energy: -390.380 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.002 local terms energy: -156.187785 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -47.621 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -507.901390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473799 (E_RNA) where: Base-Base interactions energy: -378.597 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.093 local terms energy: -129.784072 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -45.398 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -467.896380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.896380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.713349 (E_RNA) where: Base-Base interactions energy: -357.632 where: short stacking energy: -129.534 Base-Backbone interact. energy: 0.195 local terms energy: -114.276418 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -580.978943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155499 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.002 local terms energy: -159.793816 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -585.652279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.652279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932629 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.001 local terms energy: -157.980445 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -565.741293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992304 (E_RNA) where: Base-Base interactions energy: -408.035 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.001 local terms energy: -157.956300 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -49.919 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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -572.150938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299178 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.001 local terms energy: -165.667409 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -555.912014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244141 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.001 local terms energy: -148.308957 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.478 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: 287 Temperature: 1.150000 Total energy: -551.080063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423314 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.000 local terms energy: -157.248822 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.084 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -545.004561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505430 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.004 local terms energy: -147.413838 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.178 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -535.505820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.505820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.363652 (E_RNA) where: Base-Base interactions energy: -386.480 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.292 local terms energy: -149.590823 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -532.464802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937548 (E_RNA) where: Base-Base interactions energy: -395.470 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.003 local terms energy: -137.464972 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.292 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -473.980503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.980503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.612568 (E_RNA) where: Base-Base interactions energy: -353.936 where: short stacking energy: -140.335 Base-Backbone interact. energy: 1.198 local terms energy: -125.875103 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -583.059781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.239702 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.002 local terms energy: -163.230881 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.256 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -583.357499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440651 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.007 local terms energy: -155.165576 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -571.554006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.554006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040911 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.001 local terms energy: -162.578637 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -560.041431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398067 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.293 local terms energy: -155.619949 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -565.311973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.915387 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.015 local terms energy: -162.332518 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.127 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -547.375847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.375847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150284 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.008 local terms energy: -143.390496 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -46.370 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -539.809422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.809422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899322 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.046 local terms energy: -136.459717 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -544.234819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555814 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.001 local terms energy: -144.848170 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -549.089781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215670 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.124 local terms energy: -150.372132 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -50.908 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -460.548651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.548651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.720592 (E_RNA) where: Base-Base interactions energy: -351.534 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.891 local terms energy: -109.295396 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 1.172 (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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -583.761507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184790 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.001 local terms energy: -158.390945 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -572.577679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.577679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973183 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.004 local terms energy: -154.854460 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -577.534014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740821 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.003 local terms energy: -164.066364 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -570.634248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798938 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.003 local terms energy: -159.893939 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.971 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -560.776710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.209165 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.002 local terms energy: -150.078219 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -544.205498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.520041 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.000 local terms energy: -150.865028 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -551.032945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635506 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.001 local terms energy: -157.960009 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -50.311 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -534.589425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952007 (E_RNA) where: Base-Base interactions energy: -381.927 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.158 local terms energy: -152.867610 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -45.764 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: 289 Temperature: 1.300000 Total energy: -537.336646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.391174 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.578 local terms energy: -144.281712 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -446.262367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.262367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.967242 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -124.450 Base-Backbone interact. energy: 0.916 local terms energy: -116.508255 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -580.349903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647513 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.001 local terms energy: -158.165810 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -579.192855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715498 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.001 local terms energy: -163.286400 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -51.264 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -576.925908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223169 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.001 local terms energy: -163.588962 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -564.262399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571504 (E_RNA) where: Base-Base interactions energy: -402.224 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.282 local terms energy: -162.065170 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -45.624 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -546.895279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.895279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377384 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.001 local terms energy: -141.099351 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -50.096 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -539.906463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.566593 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.007 local terms energy: -139.895924 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.404 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -542.535773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.535773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650873 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.020 local terms energy: -133.736616 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -528.253614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.769010 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.534 local terms energy: -139.761116 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.515 (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: 290 Temperature: 1.300000 Total energy: -545.814077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605773 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.008 local terms energy: -147.135136 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.072 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -465.644612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.644612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529680 (E_RNA) where: Base-Base interactions energy: -332.196 where: short stacking energy: -117.240 Base-Backbone interact. energy: 2.042 local terms energy: -137.376083 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.747984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.152757 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.000 local terms energy: -163.292893 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -581.207496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594394 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.002 local terms energy: -163.863328 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.137 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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -568.257534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431127 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.004 local terms energy: -163.017167 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.679 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -565.603032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.213002 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.045 local terms energy: -150.304083 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.953 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -550.432067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.432067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.822312 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.293 local terms energy: -150.888773 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -47.549 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -548.563475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.563475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924221 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.001 local terms energy: -151.790470 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -543.368064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.959461 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.000 local terms energy: -141.357071 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.591 (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: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -553.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889635 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.001 local terms energy: -152.449705 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.207 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: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -523.405952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.405952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700596 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.079 local terms energy: -129.946580 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.295 (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: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -470.746884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.746884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.249826 (E_RNA) where: Base-Base interactions energy: -346.039 where: short stacking energy: -124.836 Base-Backbone interact. energy: -0.399 local terms energy: -126.811510 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -584.197062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.617910 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.002 local terms energy: -162.654031 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -577.994832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.994832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275765 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.001 local terms energy: -160.761789 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -571.486181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090783 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.006 local terms energy: -157.206679 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -566.130435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265727 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -159.773 Base-Backbone interact. energy: 0.652 local terms energy: -157.054692 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -46.593 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: 292 Temperature: 1.100000 Total energy: -552.791148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.092023 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.042 local terms energy: -154.434044 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.878 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -545.329421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.702188 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.003 local terms energy: -150.192136 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.326 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: 292 Temperature: 1.200000 Total energy: -562.495366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603410 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.001 local terms energy: -156.670379 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -540.104854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.104854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.147898 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.002 local terms energy: -147.905961 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -520.031858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.031858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.220195 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.019 local terms energy: -134.515577 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -468.128749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.128749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.051991 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.769 local terms energy: -122.565267 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -584.758014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.018753 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.458 local terms energy: -161.947150 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -51.144 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -586.302506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738586 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.292 local terms energy: -166.818986 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.089 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: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -567.507148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.507148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816837 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.001 local terms energy: -166.263526 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.232 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -561.221604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.221604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614100 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.012 local terms energy: -154.546163 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.900 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: 293 Temperature: 1.100000 Total energy: -546.271833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.271833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787128 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.243 local terms energy: -140.329737 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.010 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: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -540.950598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132149 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.002 local terms energy: -140.085511 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.858 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -540.217770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.217770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.827159 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.488 local terms energy: -142.864336 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -48.946 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -531.213243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.213243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.601312 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.010 local terms energy: -138.747412 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -48.949 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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -536.085900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.085900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.678428 (E_RNA) where: Base-Base interactions energy: -387.892 where: short stacking energy: -147.003 Base-Backbone interact. energy: 1.611 local terms energy: -150.397340 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -47.822 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -472.358453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.358453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856597 (E_RNA) where: Base-Base interactions energy: -348.397 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.529 local terms energy: -127.930189 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -583.064203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592041 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.083 local terms energy: -160.275995 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.476 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -581.157124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712579 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.000 local terms energy: -162.890459 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.579 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: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -569.184174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584458 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.003 local terms energy: -156.177233 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.383 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -570.590797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.590797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627449 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.184 local terms energy: -156.228078 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -550.225653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352490 (E_RNA) where: Base-Base interactions energy: -395.819 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.003 local terms energy: -154.530664 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -542.028021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.028021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.359801 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.009 local terms energy: -145.055775 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -554.474036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617370 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.001 local terms energy: -148.432714 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -549.534829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030030 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.254 local terms energy: -144.454656 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -47.748 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: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -541.704405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.704405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.042729 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.129 local terms energy: -145.157291 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -49.211 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: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -481.345139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.345139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.601806 (E_RNA) where: Base-Base interactions energy: -349.433 where: short stacking energy: -131.711 Base-Backbone interact. energy: 0.626 local terms energy: -135.794876 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -585.970313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474796 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.041 local terms energy: -169.530120 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -577.545261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961152 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.000 local terms energy: -172.637436 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -52.264 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -571.473896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.473896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386871 (E_RNA) where: Base-Base interactions energy: -404.508 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.016 local terms energy: -167.862951 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -50.511 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: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -561.985608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235791 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.003 local terms energy: -155.820303 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -554.187008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.095468 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.122 local terms energy: -157.515906 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.836 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -557.275405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.275405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590261 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.001 local terms energy: -153.878026 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -541.465678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.465678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.695403 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.044 local terms energy: -138.697075 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -542.206232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.525885 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.001 local terms energy: -141.439907 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -532.999823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.999823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.283995 (E_RNA) where: Base-Base interactions energy: -382.813 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.016 local terms energy: -150.454631 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -50.181 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: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -458.677549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.677549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.972175 (E_RNA) where: Base-Base interactions energy: -333.992 where: short stacking energy: -123.199 Base-Backbone interact. energy: -0.462 local terms energy: -125.518043 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 1.295 (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: 296 Temperature: 0.900000 Total energy: -583.023177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465059 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.000 local terms energy: -168.645751 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -568.911594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325274 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.006 local terms energy: -152.398667 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -574.866214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275508 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.042 local terms energy: -160.213044 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.686 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -564.448279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.448279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670532 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.058 local terms energy: -144.703409 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -562.062830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356453 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.001 local terms energy: -153.750794 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -547.464356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656752 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.020 local terms energy: -148.113171 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.730 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -545.858751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292004 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.007 local terms energy: -149.953952 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.659 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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -522.397619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.397619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598813 (E_RNA) where: Base-Base interactions energy: -380.761 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.007 local terms energy: -141.831154 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -44.765 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -538.648618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.648618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.969848 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.010 local terms energy: -143.398012 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -468.387495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.387495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.064382 (E_RNA) where: Base-Base interactions energy: -342.251 where: short stacking energy: -122.165 Base-Backbone interact. energy: 0.568 local terms energy: -130.381463 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -585.399820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.399820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637828 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.000 local terms energy: -162.637663 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.956 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -580.773204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282708 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.003 local terms energy: -154.851735 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.156 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -572.351369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759361 (E_RNA) where: Base-Base interactions energy: -415.977 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.006 local terms energy: -156.776556 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.612 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -554.821077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.821077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173144 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.002 local terms energy: -146.777814 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -559.677275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.677275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988622 (E_RNA) where: Base-Base interactions energy: -404.215 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.025 local terms energy: -155.748469 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -49.494 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -547.886768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.886768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.566800 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.002 local terms energy: -150.742875 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.384 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -544.689705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310149 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.000 local terms energy: -152.073818 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -47.802 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -538.575742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.042628 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.414 local terms energy: -141.480491 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.584 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -535.808479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.808479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.201448 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.336 local terms energy: -138.637162 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.177 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: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -469.184478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.184478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.795785 (E_RNA) where: Base-Base interactions energy: -349.155 where: short stacking energy: -125.039 Base-Backbone interact. energy: 1.300 local terms energy: -122.940639 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -589.477819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.477819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627710 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.011 local terms energy: -167.281179 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.591 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -569.103569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136390 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.001 local terms energy: -153.727151 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -571.197423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.197423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505642 (E_RNA) where: Base-Base interactions energy: -413.985 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.003 local terms energy: -157.517685 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -49.314 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.499996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.029785 (E_RNA) where: Base-Base interactions energy: -406.701 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.279 local terms energy: -160.049610 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -553.028273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.473186 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.008 local terms energy: -158.851186 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -52.401 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -551.699183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001275 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.005 local terms energy: -148.667166 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -49.167 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -546.166527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.166527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763666 (E_RNA) where: Base-Base interactions energy: -404.390 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.002 local terms energy: -142.371745 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -49.304 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: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -540.588184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.345876 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.002 local terms energy: -149.749177 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -50.095 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -533.685064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201743 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.005 local terms energy: -135.384964 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.552 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -494.214442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.214442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452203 (E_RNA) where: Base-Base interactions energy: -366.392 where: short stacking energy: -128.185 Base-Backbone interact. energy: 2.836 local terms energy: -136.231931 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -590.082027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338755 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.009 local terms energy: -165.433415 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -572.923661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.923661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.373572 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.001 local terms energy: -151.311071 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -47.754 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: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -561.076682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377074 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.008 local terms energy: -149.023711 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -47.945 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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -564.731507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.799222 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.296 local terms energy: -155.745086 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -553.639653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051556 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.592 local terms energy: -156.788140 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.567 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -555.137116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876863 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.001 local terms energy: -148.679414 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -535.691801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.691801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.623915 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.005 local terms energy: -152.361831 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -47.611 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -532.994551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.994551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.987196 (E_RNA) where: Base-Base interactions energy: -386.087 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.080 local terms energy: -147.820542 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -523.879188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.879188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.380244 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.412 local terms energy: -136.460556 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -48.840 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -488.905720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.905720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238589 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -135.171 Base-Backbone interact. energy: 1.070 local terms energy: -130.396034 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -588.038776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.038776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401239 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -167.693 Base-Backbone interact. energy: 0.076 local terms energy: -163.149281 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.687 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -584.793205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170050 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.001 local terms energy: -163.050934 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -564.575682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.575682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.910547 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.001 local terms energy: -156.321194 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -46.043 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -567.435026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831077 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -163.771 Base-Backbone interact. energy: 1.699 local terms energy: -153.451352 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.655 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: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -563.711627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196320 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.006 local terms energy: -158.642615 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -49.781 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -553.720515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642833 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -156.515 Base-Backbone interact. energy: 0.969 local terms energy: -157.760994 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.125 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: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -541.701277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231484 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.003 local terms energy: -147.158236 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -547.376656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.351505 (E_RNA) where: Base-Base interactions energy: -407.633 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.053 local terms energy: -140.665182 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.975 (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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -520.019715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.019715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.265995 (E_RNA) where: Base-Base interactions energy: -375.482 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.001 local terms energy: -145.783250 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -493.340181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.340181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.355842 (E_RNA) where: Base-Base interactions energy: -364.901 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.948 local terms energy: -128.507237 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -589.983164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.421908 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.002 local terms energy: -169.050013 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -47.707 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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -560.054511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.054511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365060 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.003 local terms energy: -143.929053 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.776 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -571.867225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.128838 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.289 local terms energy: -157.319706 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -46.713 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -571.296984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560839 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.160 local terms energy: -158.874467 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.432 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -572.766015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061260 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -164.484984 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.459 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -552.693229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.538121 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.010 local terms energy: -147.257179 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -550.042711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.042711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.462001 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -157.392 Base-Backbone interact. energy: 0.057 local terms energy: -151.720056 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.242 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: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -541.294395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.294395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.751636 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.245 local terms energy: -145.076430 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -538.255029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.255029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753208 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.454 local terms energy: -152.132757 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -46.980 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -480.305654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.305654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.936984 (E_RNA) where: Base-Base interactions energy: -364.531 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.979 local terms energy: -119.427063 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -586.828903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135377 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.001 local terms energy: -174.766582 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -53.801 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -572.441341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851687 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.002 local terms energy: -156.725600 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -578.224054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435434 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.000 local terms energy: -156.381715 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -557.914009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198088 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.001 local terms energy: -153.591193 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -46.068 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -561.133131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399787 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.002 local terms energy: -147.288056 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -562.300152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854349 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -149.283918 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.554 (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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -542.665982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.665982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905321 (E_RNA) where: Base-Base interactions energy: -397.575 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.002 local terms energy: -146.233058 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -536.625372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.625372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.225497 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.280 local terms energy: -139.508478 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -477.104379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.104379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.090293 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -130.553 Base-Backbone interact. energy: 0.555 local terms energy: -120.670432 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -524.419355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.419355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.554749 (E_RNA) where: Base-Base interactions energy: -390.158 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.001 local terms energy: -134.395698 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -596.883843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.883843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933943 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.001 local terms energy: -171.465834 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -586.498057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696364 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.001 local terms energy: -164.172513 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -566.021916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.021916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.163356 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -145.292226 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -564.613426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.613426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000941 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.004 local terms energy: -153.616497 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.770 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -557.932614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.932614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138006 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.002 local terms energy: -161.094311 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -48.776 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -553.937797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.937797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.762926 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.168 local terms energy: -159.514484 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -536.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.260742 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.002 local terms energy: -138.392915 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -543.156583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.156583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548928 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.001 local terms energy: -143.657384 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -51.544 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -485.006425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.006425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854701 (E_RNA) where: Base-Base interactions energy: -351.295 where: short stacking energy: -131.898 Base-Backbone interact. energy: -1.510 local terms energy: -133.050355 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -39.498 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: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -515.771387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.771387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.718648 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -138.120 Base-Backbone interact. energy: -0.009 local terms energy: -141.517021 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -588.559654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.644064 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.004 local terms energy: -164.983660 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -579.588800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790122 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.002 local terms energy: -162.931146 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -48.780 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: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -563.941579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149212 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.136 local terms energy: -153.437879 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.212 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -566.353806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.353806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963528 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.003 local terms energy: -162.706381 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.315 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -553.828660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087754 (E_RNA) where: Base-Base interactions energy: -405.313 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.001 local terms energy: -148.772847 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -47.847 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -555.028862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449215 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.001 local terms energy: -158.993514 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.321 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -565.976604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.310450 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.001 local terms energy: -154.587003 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.663 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -527.928368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.928368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575567 (E_RNA) where: Base-Base interactions energy: -393.337 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.003 local terms energy: -135.235320 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -45.397 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: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -530.067980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.067980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599742 (E_RNA) where: Base-Base interactions energy: -385.407 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.001 local terms energy: -145.191314 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.662 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -478.922712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.922712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.762417 (E_RNA) where: Base-Base interactions energy: -356.790 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.380 local terms energy: -129.091730 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -581.690268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901214 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.002 local terms energy: -156.098540 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -586.692491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.786086 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.002 local terms energy: -163.145135 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -559.648946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220213 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.004 local terms energy: -149.108051 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -50.938 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: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -563.407750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.407750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.551543 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.574 local terms energy: -158.649942 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.933 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -567.669560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.669560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.328936 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.002 local terms energy: -149.088072 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -48.401 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -552.138101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.138101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.233270 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.001 local terms energy: -148.735188 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.967 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -547.424133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.424133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994504 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.000 local terms energy: -148.743724 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.017 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -545.866691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240787 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.005 local terms energy: -151.050174 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -45.930 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -522.917281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.917281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534739 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -147.776 Base-Backbone interact. energy: 2.073 local terms energy: -139.987229 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -46.193 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -480.333309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.333309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.316696 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -124.780 Base-Backbone interact. energy: -0.083 local terms energy: -137.808699 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -42.719 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -589.932419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.013886 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.016 local terms energy: -160.412144 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.558 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: 306 Temperature: 0.950000 Total energy: -574.995977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586749 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.363 local terms energy: -160.136768 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -580.302477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.534045 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.020 local terms energy: -157.440777 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -563.525919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738655 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.003 local terms energy: -154.881174 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.790 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -559.164187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.429396 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.002 local terms energy: -159.834929 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.403 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -552.847724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.327413 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.731 local terms energy: -147.259871 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -540.366604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.366604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532506 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.001 local terms energy: -139.140544 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -44.271 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: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -536.942758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.220708 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.242 local terms energy: -135.815349 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -530.011611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.011611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.683936 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.003 local terms energy: -149.630731 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.018 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -474.864560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.864560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.065928 (E_RNA) where: Base-Base interactions energy: -352.691 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.480 local terms energy: -122.895316 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -586.460768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.746231 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.124 local terms energy: -164.704372 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.372 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -572.749227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.749227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527009 (E_RNA) where: Base-Base interactions energy: -402.782 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.008 local terms energy: -170.737578 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.887 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -576.856969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.856969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338655 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.001 local terms energy: -164.864175 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -570.322545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.322545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408096 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.006 local terms energy: -151.720196 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -553.111663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481233 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.001 local terms energy: -148.288751 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.207 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -533.100377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261489 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.001 local terms energy: -146.270925 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -542.629780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.629780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054190 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.004 local terms energy: -153.467591 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -539.562474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284530 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.030 local terms energy: -143.862413 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -49.867 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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -534.345482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.345482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.906015 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.001 local terms energy: -142.725800 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -45.453 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: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -490.352902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.352902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698383 (E_RNA) where: Base-Base interactions energy: -371.429 where: short stacking energy: -140.124 Base-Backbone interact. energy: 0.680 local terms energy: -120.949962 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -592.012020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165543 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.004 local terms energy: -164.940546 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -579.483101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.813740 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.009 local terms energy: -167.598765 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -577.763890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983041 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.972 local terms energy: -166.936077 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.867 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: 308 Temperature: 1.050000 Total energy: -578.970448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.496944 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.002 local terms energy: -162.065229 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -558.591476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.591476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813464 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.001 local terms energy: -155.550598 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.728 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -545.596938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.025392 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.004 local terms energy: -146.181290 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.448 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: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -533.393955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.393955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831124 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.294 local terms energy: -147.428405 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -540.986265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120545 (E_RNA) where: Base-Base interactions energy: -395.003 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.001 local terms energy: -147.163889 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -536.479167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.479167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072338 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.061 local terms energy: -139.756644 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -51.161 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: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -468.260356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.260356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.580035 (E_RNA) where: Base-Base interactions energy: -357.199 where: short stacking energy: -133.308 Base-Backbone interact. energy: 4.344 local terms energy: -116.725375 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -590.139259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.139259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235631 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.000 local terms energy: -160.454677 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -583.327587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.327587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589876 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.041 local terms energy: -162.256495 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.074 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -581.869220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296229 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.212 local terms energy: -158.073627 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.427 (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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -563.321577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492563 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.008 local terms energy: -145.550841 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.309 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -561.146981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068147 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.238 local terms energy: -150.104258 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -538.166750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727920 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.668 local terms energy: -156.726335 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -545.102470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.635519 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.005 local terms energy: -152.350400 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.520 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -543.178405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.021255 (E_RNA) where: Base-Base interactions energy: -398.186 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.298 local terms energy: -145.537262 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -535.655666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.655666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.065476 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.052 local terms energy: -146.841710 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -464.471273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.471273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.088198 (E_RNA) where: Base-Base interactions energy: -357.870 where: short stacking energy: -133.823 Base-Backbone interact. energy: 6.980 local terms energy: -118.038214 where: bonds (distance) C4'-P energy: -8.628 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -593.402160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.765090 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.002 local terms energy: -167.501934 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -570.650138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952254 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.018 local terms energy: -153.559510 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.675 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: 310 Temperature: 1.000000 Total energy: -571.372816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808561 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.005 local terms energy: -158.706636 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.547 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -564.930153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.930153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101462 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.001 local terms energy: -161.004050 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.143 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -544.201600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.201600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.350663 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.011 local terms energy: -144.283369 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -546.096060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.096060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.204793 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.004 local terms energy: -141.742217 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.132 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -544.463352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734582 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.005 local terms energy: -162.014033 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -538.339083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.339083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644475 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.414 local terms energy: -148.978221 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.627 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: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -537.029814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.029814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457381 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.010 local terms energy: -142.813862 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.977 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -466.987427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.987427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.384858 (E_RNA) where: Base-Base interactions energy: -333.083 where: short stacking energy: -120.386 Base-Backbone interact. energy: 1.399 local terms energy: -141.492438 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -595.119990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.119990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584555 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.076 local terms energy: -169.449825 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.222 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -577.773580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.773580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835836 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.047 local terms energy: -152.009118 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -574.416598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910907 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.575 local terms energy: -158.782817 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -51.065 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -564.812480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997942 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.001 local terms energy: -154.302733 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.384 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -544.191353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.129914 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.013 local terms energy: -145.007534 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -553.971066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.971066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837178 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.001 local terms energy: -151.089444 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.975 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -551.443454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722037 (E_RNA) where: Base-Base interactions energy: -394.096 where: short stacking energy: -151.545 Base-Backbone interact. energy: 3.695 local terms energy: -161.320254 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -52.339 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -535.376220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.684478 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.281 local terms energy: -138.122704 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -525.963459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.963459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.545901 (E_RNA) where: Base-Base interactions energy: -382.331 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.013 local terms energy: -144.201867 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.793 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -460.117562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.117562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.252691 (E_RNA) where: Base-Base interactions energy: -346.044 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.989 local terms energy: -114.219164 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 1.135 (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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -581.435925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589903 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.007 local terms energy: -156.215117 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -575.009652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407504 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.003 local terms energy: -165.030418 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -572.451105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623017 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.242 local terms energy: -158.568072 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -566.260392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791149 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.578 local terms energy: -151.195742 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -552.221263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721858 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.012 local terms energy: -144.119880 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -47.169 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -551.666599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.666599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973209 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.003 local terms energy: -146.145778 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.633 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -559.715312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.715312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154578 (E_RNA) where: Base-Base interactions energy: -402.296 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.048 local terms energy: -157.811093 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -49.308 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: 312 Temperature: 1.250000 Total energy: -525.011960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.011960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.720573 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.005 local terms energy: -130.858544 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -45.580 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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -534.325233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.325233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.673935 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -149.891 Base-Backbone interact. energy: -0.145 local terms energy: -142.974160 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -472.840176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.840176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.639963 (E_RNA) where: Base-Base interactions energy: -349.160 where: short stacking energy: -124.753 Base-Backbone interact. energy: 0.327 local terms energy: -125.387835 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -584.801020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.801020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102768 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.000 local terms energy: -158.517917 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -580.166813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.359154 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.001 local terms energy: -161.133116 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -52.525 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: 313 Temperature: 1.000000 Total energy: -569.085648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556152 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.148 local terms energy: -157.072332 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -562.089203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.089203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284368 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.011 local terms energy: -162.906980 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -52.153 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -551.976846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.976846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185867 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.003 local terms energy: -140.719478 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -50.113 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -543.167189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643103 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.004 local terms energy: -142.342976 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -543.464142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.464142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289775 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -156.874 Base-Backbone interact. energy: 0.043 local terms energy: -153.959752 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -47.592 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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -543.583503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.583503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268095 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.007 local terms energy: -143.922874 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -45.855 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -534.924366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.207864 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.003 local terms energy: -142.111523 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -453.115919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.115919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.933157 (E_RNA) where: Base-Base interactions energy: -343.410 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.497 local terms energy: -114.026407 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -590.968514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316415 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.002 local terms energy: -163.262972 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -575.395148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668472 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.005 local terms energy: -156.082210 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -571.058313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386424 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.212 local terms energy: -156.155430 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.585 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: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -566.796496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.796496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005970 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.289 local terms energy: -154.004062 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -557.415165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635449 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.013 local terms energy: -157.259519 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -562.544373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.761388 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.001 local terms energy: -146.017256 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -530.597527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.597527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.121504 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.300 local terms energy: -129.101940 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.158 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -530.979227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553143 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.179 local terms energy: -143.959249 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -540.548809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.166034 (E_RNA) where: Base-Base interactions energy: -390.596 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.001 local terms energy: -150.568581 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.750 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: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -482.775225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.775225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.620425 (E_RNA) where: Base-Base interactions energy: -364.869 where: short stacking energy: -138.886 Base-Backbone interact. energy: 0.737 local terms energy: -122.488338 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -35.377 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -589.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641632 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.001 local terms energy: -166.021450 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -50.965 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -581.699515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917540 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.123 local terms energy: -164.948011 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.747 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -577.853500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.006660 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.003 local terms energy: -165.328080 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -560.950654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147561 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.018 local terms energy: -154.194613 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -49.048 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -569.184550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569299 (E_RNA) where: Base-Base interactions energy: -411.471 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.166 local terms energy: -157.932516 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -548.340092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450144 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.001 local terms energy: -144.844691 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -556.563793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.750655 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.000 local terms energy: -144.081309 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -552.264618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.264618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366377 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.122 local terms energy: -143.264717 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -528.449293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.449293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.314912 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.034 local terms energy: -139.479949 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -472.476391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.476391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677847 (E_RNA) where: Base-Base interactions energy: -342.658 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.582 local terms energy: -134.438153 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -584.715612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.715612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917702 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.001 local terms energy: -162.169619 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.903 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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -588.085494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.085494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183968 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.000 local terms energy: -166.874747 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -567.445923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620838 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.016 local terms energy: -154.228686 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -566.643420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.643420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065579 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.609 local terms energy: -151.292043 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.541 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: 316 Temperature: 1.100000 Total energy: -554.156791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.156791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811054 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.123 local terms energy: -148.085885 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.126 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -547.788337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.787148 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.019 local terms energy: -148.725691 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -542.803184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176528 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.001 local terms energy: -159.160017 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -47.576 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -542.449661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.449661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663949 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.040 local terms energy: -148.806532 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -528.359987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.280284 (E_RNA) where: Base-Base interactions energy: -386.713 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.001 local terms energy: -142.566109 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -471.005542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.005542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.581115 (E_RNA) where: Base-Base interactions energy: -346.125 where: short stacking energy: -123.945 Base-Backbone interact. energy: -0.368 local terms energy: -128.087251 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -581.065312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.065312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284532 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.586 local terms energy: -156.179401 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.131 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -575.190895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.190895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657321 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.000 local terms energy: -163.026649 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -574.969093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260669 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.003 local terms energy: -161.894162 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.575 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: 317 Temperature: 1.050000 Total energy: -561.888307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252677 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.005 local terms energy: -158.255493 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -566.103687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589624 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.000 local terms energy: -157.329314 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -47.553 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -539.021526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.021526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242932 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.002 local terms energy: -145.547950 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -549.652735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.124367 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.002 local terms energy: -150.454358 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.856 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -532.818992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.818992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.970257 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.021 local terms energy: -138.408386 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -523.794390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.794390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.860714 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.003 local terms energy: -129.019823 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 1.066 (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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -469.948420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.948420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135784 (E_RNA) where: Base-Base interactions energy: -348.812 where: short stacking energy: -132.017 Base-Backbone interact. energy: 3.281 local terms energy: -125.605150 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -580.574615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106011 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.007 local terms energy: -160.519907 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.380 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -573.587943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006419 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.062 local terms energy: -160.834801 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -574.356129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491077 (E_RNA) where: Base-Base interactions energy: -414.880 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.001 local terms energy: -159.611023 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.243 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -562.912514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.912514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128293 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.004 local terms energy: -147.069971 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.904 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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -555.038570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.038570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855678 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.013 local terms energy: -154.060943 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.046 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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -542.333980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.333980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.686276 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.031 local terms energy: -136.461038 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -553.659709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.369624 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.002 local terms energy: -154.758211 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -530.429614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.429614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147432 (E_RNA) where: Base-Base interactions energy: -402.302 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.006 local terms energy: -128.839635 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -49.529 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -541.709747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.709747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.072540 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -150.456 Base-Backbone interact. energy: 1.087 local terms energy: -146.622577 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -456.820048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.820048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.898592 (E_RNA) where: Base-Base interactions energy: -349.826 where: short stacking energy: -136.996 Base-Backbone interact. energy: 2.685 local terms energy: -120.363980 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -577.401889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097815 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.006 local terms energy: -157.805607 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.462 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -577.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578595 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.001 local terms energy: -160.596344 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.782 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -574.595436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371647 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.042 local terms energy: -162.835624 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -52.657 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -555.877840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.877840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680616 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.005 local terms energy: -153.054580 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.403 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -568.420640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835110 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.016 local terms energy: -162.635641 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.391 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -549.271372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.428510 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.884 local terms energy: -151.844471 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.952 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -538.906131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.906131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509675 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.038 local terms energy: -145.075571 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -541.878118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.325279 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.591 local terms energy: -141.612726 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -50.553 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: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -525.797306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.797306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012564 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.011 local terms energy: -143.734287 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -467.392622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.392622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290744 (E_RNA) where: Base-Base interactions energy: -340.270 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.262 local terms energy: -130.758172 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -587.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054798 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.124 local terms energy: -169.465158 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -50.508 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -572.908399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488029 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.001 local terms energy: -160.672690 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.587 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: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -571.382360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698568 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.011 local terms energy: -158.073213 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -568.790996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976533 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.001 local terms energy: -153.194643 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -564.842712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052193 (E_RNA) where: Base-Base interactions energy: -409.140 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.004 local terms energy: -155.908234 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.092 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -548.078962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.601314 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.043 local terms energy: -147.147256 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -543.380962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737384 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.032 local terms energy: -148.844812 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -51.835 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -533.296589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.296589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414400 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.125 local terms energy: -144.948921 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -48.640 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: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -529.900724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.900724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.546662 (E_RNA) where: Base-Base interactions energy: -394.428 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.005 local terms energy: -136.113870 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -46.629 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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -478.138131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.138131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.112940 (E_RNA) where: Base-Base interactions energy: -360.720 where: short stacking energy: -128.660 Base-Backbone interact. energy: 0.966 local terms energy: -120.439640 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -581.020304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307583 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.001 local terms energy: -163.127228 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -586.167565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270926 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.075 local terms energy: -163.059714 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.544 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: 321 Temperature: 1.000000 Total energy: -581.106745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202126 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.156 local terms energy: -162.171389 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -569.192304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.970699 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.580 local terms energy: -163.687222 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -561.790817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.790817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308516 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.126 local terms energy: -155.483914 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -545.906233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.906233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775236 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -156.762 Base-Backbone interact. energy: 0.362 local terms energy: -145.976828 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -549.265347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.704104 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.002 local terms energy: -155.541054 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.117 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -544.777579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.777579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035237 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.042 local terms energy: -142.766412 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.800 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -544.552621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.552621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.157582 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -159.645 Base-Backbone interact. energy: 1.241 local terms energy: -143.800733 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -461.554505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.581123 (E_RNA) where: Base-Base interactions energy: -342.995 where: short stacking energy: -125.127 Base-Backbone interact. energy: 0.065 local terms energy: -120.651400 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -586.566661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793337 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.017 local terms energy: -163.582452 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.211 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -577.581925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897930 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.000 local terms energy: -160.523014 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -580.952109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092484 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.003 local terms energy: -154.519850 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.140 (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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -573.404961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.949310 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.002 local terms energy: -159.412814 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -561.555457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064185 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.004 local terms energy: -154.641433 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.679 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -555.743677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.743677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288267 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -157.799 Base-Backbone interact. energy: 0.090 local terms energy: -151.844315 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -50.323 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -546.722971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.722971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.689248 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.006 local terms energy: -149.727692 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -548.495203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.495203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.978962 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.415 local terms energy: -139.534007 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.350 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -541.031430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.164179 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.242 local terms energy: -134.305438 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -460.343128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.343128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.529897 (E_RNA) where: Base-Base interactions energy: -330.260 where: short stacking energy: -120.902 Base-Backbone interact. energy: 6.102 local terms energy: -138.372766 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -579.121503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.286197 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.121 local terms energy: -161.317977 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.988 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -587.563617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937248 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.149 local terms energy: -158.888849 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.374 (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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -580.398020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.907018 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.001 local terms energy: -162.737159 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -564.564373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843092 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.001 local terms energy: -165.814141 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.223 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -562.917563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.917563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318492 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.005 local terms energy: -156.748654 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -555.627989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211931 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.002 local terms energy: -152.639619 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -543.049359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.438239 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.001 local terms energy: -142.233898 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -537.701821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.701821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.864327 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.181 local terms energy: -149.261621 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -538.631567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.631567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704218 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.213 local terms energy: -152.320709 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.143 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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -439.570197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.570197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.270868 (E_RNA) where: Base-Base interactions energy: -321.272 where: short stacking energy: -112.094 Base-Backbone interact. energy: 0.297 local terms energy: -120.295565 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -581.451570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828548 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.001 local terms energy: -164.505770 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -574.841084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177884 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.002 local terms energy: -164.404131 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -570.525014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538134 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.042 local terms energy: -159.799924 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -567.044094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.044094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189280 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.239 local terms energy: -155.293119 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -50.434 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -564.714940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.239087 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.001 local terms energy: -146.768934 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.219 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -557.864345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436509 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.122 local terms energy: -153.818345 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -537.888348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.888348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.850534 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.023 local terms energy: -144.351015 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.962 (S_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: 324 Temperature: 1.250000 Total energy: -529.546491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.993876 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.000 local terms energy: -145.620037 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -533.160060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.160060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.855690 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.001 local terms energy: -147.900568 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -480.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.918993 (E_RNA) where: Base-Base interactions energy: -350.691 where: short stacking energy: -129.714 Base-Backbone interact. energy: 3.222 local terms energy: -134.449730 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -585.580067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177591 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.238 local terms energy: -171.289840 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -569.917910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.398428 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.005 local terms energy: -153.239761 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.837 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -570.979007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658405 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.003 local terms energy: -155.867584 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -47.835 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -564.869506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062350 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.001 local terms energy: -154.646081 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -562.173372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.173372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726746 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.000 local terms energy: -161.788555 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -557.718395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.174970 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.004 local terms energy: -151.551258 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -543.640374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910599 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.002 local terms energy: -143.667527 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.322 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: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -545.927267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.927267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916025 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.001 local terms energy: -146.207292 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -530.506562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.506562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019580 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.040 local terms energy: -137.101030 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.513 (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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -479.091412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.091412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.515872 (E_RNA) where: Base-Base interactions energy: -363.182 where: short stacking energy: -134.126 Base-Backbone interact. energy: 4.046 local terms energy: -123.520831 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -574.197966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483698 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.043 local terms energy: -156.833481 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -578.634886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826527 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.127 local terms energy: -154.207665 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -568.843284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.843284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195265 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -166.651 Base-Backbone interact. energy: 0.023 local terms energy: -148.216835 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.849 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -562.547170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615828 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.126 local terms energy: -148.256996 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -564.318720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995225 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -153.624847 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -561.196041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584099 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.007 local terms energy: -149.633495 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.803 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -531.487115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.487115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144181 (E_RNA) where: Base-Base interactions energy: -383.232 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.029 local terms energy: -148.882674 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -539.425018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.684650 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.007 local terms energy: -140.686520 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -46.205 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -524.459154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.459154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867848 (E_RNA) where: Base-Base interactions energy: -387.746 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.002 local terms energy: -137.119979 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -487.574011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.574011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.766314 (E_RNA) where: Base-Base interactions energy: -369.408 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.594 local terms energy: -120.764044 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -587.581142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.581142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833151 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.001 local terms energy: -168.058960 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -575.895043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080763 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.165 local terms energy: -150.002149 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -566.706023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737717 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.052 local terms energy: -158.656752 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -563.742949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.742949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357046 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.018 local terms energy: -160.616125 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -51.723 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -557.071088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.071088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516485 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.002 local terms energy: -155.704345 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.887 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -553.516172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.830418 (E_RNA) where: Base-Base interactions energy: -408.151 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.010 local terms energy: -145.669432 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -550.014105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.014105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480383 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.003 local terms energy: -148.254436 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.775 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -529.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.951186 (E_RNA) where: Base-Base interactions energy: -384.520 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.163 local terms energy: -146.350331 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -522.157509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.157509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524284 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.003 local terms energy: -142.755251 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -482.170119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.170119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.731886 (E_RNA) where: Base-Base interactions energy: -369.457 where: short stacking energy: -130.127 Base-Backbone interact. energy: -0.149 local terms energy: -118.370273 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -583.830979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.830979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245899 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.001 local terms energy: -159.151266 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -578.883628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020820 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.007 local terms energy: -157.118513 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -574.623187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854495 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.295 local terms energy: -151.856109 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -568.780376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.780376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.493009 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.002 local terms energy: -159.188438 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -560.218520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619195 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.002 local terms energy: -152.514270 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.194 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: 328 Temperature: 1.150000 Total energy: -546.859175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.859175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289682 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.002 local terms energy: -150.392870 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -555.196543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.196543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392801 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.291 local terms energy: -152.843335 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -535.658981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.633061 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.046 local terms energy: -146.823125 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -526.228384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.228384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.600935 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.002 local terms energy: -142.189389 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -479.189153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.189153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.898953 (E_RNA) where: Base-Base interactions energy: -358.941 where: short stacking energy: -133.199 Base-Backbone interact. energy: 0.082 local terms energy: -123.682736 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -583.154926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288761 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.021 local terms energy: -165.318482 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -581.112189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.403122 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.002 local terms energy: -165.133733 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -576.084069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514784 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.003 local terms energy: -165.498952 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.815 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: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -571.360798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.949145 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.042 local terms energy: -154.522504 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -559.695305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169831 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.000 local terms energy: -156.175743 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -562.521975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.871908 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.214 local terms energy: -157.602998 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -542.817722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.268157 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.060 local terms energy: -143.478108 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -540.923652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.215139 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.001 local terms energy: -144.754677 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -46.794 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -537.495609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.232412 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.170 local terms energy: -155.128869 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -49.677 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: 329 Temperature: 1.350000 Total energy: -476.279280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.279280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.266428 (E_RNA) where: Base-Base interactions energy: -353.533 where: short stacking energy: -128.766 Base-Backbone interact. energy: 1.498 local terms energy: -128.867896 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -587.182385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481478 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.009 local terms energy: -161.764661 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -52.921 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -574.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819497 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.001 local terms energy: -160.175218 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.696 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -576.441274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584412 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.163 local terms energy: -165.536852 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -49.568 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -568.529126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815883 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.002 local terms energy: -165.130582 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -52.056 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -569.680690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.957273 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.003 local terms energy: -155.757578 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -553.423251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163663 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.004 local terms energy: -152.187473 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -541.390219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.390219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642237 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.002 local terms energy: -143.565774 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -532.648179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.092515 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.160 local terms energy: -139.591980 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.441 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -536.364678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.364678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.251908 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.001 local terms energy: -148.179707 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.051 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -491.277150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.340599 (E_RNA) where: Base-Base interactions energy: -363.028 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.198 local terms energy: -131.115033 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -585.178927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323441 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.022 local terms energy: -159.445890 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -583.364771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564015 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.002 local terms energy: -164.728260 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -51.690 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -579.235205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556155 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -154.649894 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -582.524999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797298 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.021 local terms energy: -168.535228 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -566.360505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.635937 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.003 local terms energy: -155.894978 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -46.902 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -549.662402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883583 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.001 local terms energy: -149.272411 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -538.702641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.702641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.706586 (E_RNA) where: Base-Base interactions energy: -391.603 where: short stacking energy: -146.306 Base-Backbone interact. energy: -0.007 local terms energy: -148.095891 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -554.514981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.514981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158687 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.008 local terms energy: -140.985728 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.408 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -525.784735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440657 (E_RNA) where: Base-Base interactions energy: -377.650 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.001 local terms energy: -148.789435 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.986 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: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -471.075375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.075375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883512 (E_RNA) where: Base-Base interactions energy: -353.068 where: short stacking energy: -131.056 Base-Backbone interact. energy: 0.822 local terms energy: -119.638280 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -39.147 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -590.837420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076820 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.183 local terms energy: -175.775362 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -51.971 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: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -583.565996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.640961 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.007 local terms energy: -165.144765 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -576.089036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576083 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.001 local terms energy: -159.444845 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -567.808461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.808461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323683 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.000 local terms energy: -162.248974 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.031 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: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -560.380318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.380318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651821 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.239 local terms energy: -147.986493 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -561.458298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.804604 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.002 local terms energy: -166.796995 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.954 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -530.846968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.846968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.469832 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.011 local terms energy: -145.350095 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.378 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -537.020936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507298 (E_RNA) where: Base-Base interactions energy: -390.145 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.009 local terms energy: -147.352634 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.387 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -538.753192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194882 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.004 local terms energy: -142.942947 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -471.709662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.709662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983915 (E_RNA) where: Base-Base interactions energy: -352.902 where: short stacking energy: -129.788 Base-Backbone interact. energy: -0.136 local terms energy: -123.945734 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -580.400768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.400768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614755 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.511 local terms energy: -161.089282 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -589.433096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162420 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.002 local terms energy: -164.249878 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -567.444159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.444159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610434 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.001 local terms energy: -150.524516 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.065 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -566.180636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432386 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.212 local terms energy: -146.421936 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -47.178 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: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -558.803879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032938 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.197 local terms energy: -161.725663 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -546.732977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.732977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997863 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.018 local terms energy: -147.349012 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -543.158768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.158768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.908623 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.001 local terms energy: -154.465674 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -548.432936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.432936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.803968 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.001 local terms energy: -153.290626 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -531.649567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.242692 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.001 local terms energy: -137.107894 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.835 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -493.485710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.485710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.377062 (E_RNA) where: Base-Base interactions energy: -366.829 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.953 local terms energy: -126.595404 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -41.099 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: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -586.866606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071436 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.002 local terms energy: -169.705754 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -577.590396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759558 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.084314 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -573.848069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.848069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027501 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.239 local terms energy: -153.754004 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -572.033380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.033380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407401 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.156 local terms energy: -156.165655 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -549.663671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384900 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.005 local terms energy: -146.769704 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -46.167 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -551.090440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.546830 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.003 local terms energy: -149.918207 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -51.082 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -536.150471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.150471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.323536 (E_RNA) where: Base-Base interactions energy: -387.281 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.013 local terms energy: -149.696544 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -555.906473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567078 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.025 local terms energy: -149.989054 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -529.469531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094271 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.419 local terms energy: -136.768602 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -47.327 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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -467.331102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.331102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.526191 (E_RNA) where: Base-Base interactions energy: -358.952 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.475 local terms energy: -110.099779 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -584.318437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.318437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156838 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.303 local terms energy: -167.977860 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -52.181 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: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -583.254562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494802 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.000 local terms energy: -157.752908 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -573.168771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320538 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.000 local terms energy: -165.920650 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.020 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: 335 Temperature: 1.050000 Total energy: -561.600703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.600703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178972 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.002 local terms energy: -152.602226 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -564.705913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148747 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.001 local terms energy: -156.059650 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -547.139375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.396266 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -157.578 Base-Backbone interact. energy: 2.622 local terms energy: -151.029661 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -548.752614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.752614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.180047 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.150 local terms energy: -136.139248 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -49.680 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -547.461157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.695111 (E_RNA) where: Base-Base interactions energy: -396.334 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.002 local terms energy: -151.358881 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -50.126 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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -541.577848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.577848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216071 (E_RNA) where: Base-Base interactions energy: -386.264 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.034 local terms energy: -155.917664 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -51.495 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -473.561370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.561370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.061973 (E_RNA) where: Base-Base interactions energy: -352.162 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.517 local terms energy: -122.383085 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.501 (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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -599.917959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083324 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.042 local terms energy: -176.032883 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.848 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -578.771175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.771175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.915748 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.010 local terms energy: -158.013595 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -580.921174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394778 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.001 local terms energy: -164.280987 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.693 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -566.322728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.322728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862630 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.326 local terms energy: -155.374693 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -50.580 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -554.425511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.425511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033712 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -156.398 Base-Backbone interact. energy: 0.244 local terms energy: -151.693819 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.756 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -548.702160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.702160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370680 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.001 local terms energy: -145.906114 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -533.396037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.396037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.823026 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -147.238 Base-Backbone interact. energy: 3.886 local terms energy: -139.070927 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -46.921 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -532.224405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.224405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982865 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.001 local terms energy: -144.074771 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -47.742 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -535.123125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.123125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.080236 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.880 local terms energy: -145.318832 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -48.454 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -475.136304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.136304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.485851 (E_RNA) where: Base-Base interactions energy: -375.944 where: short stacking energy: -136.636 Base-Backbone interact. energy: 0.489 local terms energy: -101.030715 where: bonds (distance) C4'-P energy: -6.166 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -588.228541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.358903 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.001 local terms energy: -167.958534 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -582.346280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765180 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.000 local terms energy: -165.673465 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -573.855412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.855412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066022 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.240 local terms energy: -158.390103 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -566.846350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354442 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.002 local terms energy: -161.080868 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -553.368752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662162 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.001 local terms energy: -153.889526 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -562.391488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609979 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.001 local terms energy: -155.973186 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.123 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: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -543.172206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829976 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -152.516 Base-Backbone interact. energy: 0.111 local terms energy: -141.806398 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -47.337 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -535.214720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625047 (E_RNA) where: Base-Base interactions energy: -394.816 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.241 local terms energy: -140.568024 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.398 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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -529.248879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.718182 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.005 local terms energy: -141.976086 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -481.437877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.437877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.696030 (E_RNA) where: Base-Base interactions energy: -359.784 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.576 local terms energy: -122.335659 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -37.588 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: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -581.988609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279376 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.000 local terms energy: -161.236398 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -579.521963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.521963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.665658 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.001 local terms energy: -156.795294 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -583.308316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.308316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356124 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.001 local terms energy: -165.200791 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -572.759017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.592440 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.012 local terms energy: -158.897613 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.648 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -566.649113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337516 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.003 local terms energy: -146.208320 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -548.513381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.513381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062144 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.003 local terms energy: -153.192128 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -545.277539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915306 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.001 local terms energy: -143.671172 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.461 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: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -533.850697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297573 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.011 local terms energy: -142.674500 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.656 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: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -543.477559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.477559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.517217 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.123 local terms energy: -157.887336 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -476.129565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.129565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.686735 (E_RNA) where: Base-Base interactions energy: -355.335 where: short stacking energy: -131.334 Base-Backbone interact. energy: 0.168 local terms energy: -123.519894 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -582.570772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.195448 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.001 local terms energy: -161.615149 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -568.199657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.598998 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.196 local terms energy: -150.700542 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.809 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -569.903684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152287 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.000 local terms energy: -157.147076 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -558.683373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.683373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939322 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.001 local terms energy: -153.682580 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.605 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: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -564.548538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.548538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004488 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.044 local terms energy: -153.735688 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.278 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -567.856131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051811 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.001 local terms energy: -160.415762 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -539.051659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.051659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786777 (E_RNA) where: Base-Base interactions energy: -394.296 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.004 local terms energy: -145.486374 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -47.503 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -542.271170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747308 (E_RNA) where: Base-Base interactions energy: -395.516 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.008 local terms energy: -147.223402 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -50.847 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -533.197546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.197546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.258983 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.042 local terms energy: -143.294665 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -476.446297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.446297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.264244 (E_RNA) where: Base-Base interactions energy: -347.828 where: short stacking energy: -135.157 Base-Backbone interact. energy: 0.003 local terms energy: -132.439023 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -576.093286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.093286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282561 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -165.911 Base-Backbone interact. energy: 0.634 local terms energy: -151.143151 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.772 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: 340 Temperature: 0.950000 Total energy: -577.887629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112812 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.003 local terms energy: -153.934509 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -570.451896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610552 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.000 local terms energy: -163.672012 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -558.432328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689371 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.295 local terms energy: -151.673450 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.515 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -560.225610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.674742 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.003 local terms energy: -151.671338 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -50.614 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -542.250731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.250731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676309 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.046 local terms energy: -140.260694 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -49.280 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -549.609203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.151612 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.020 local terms energy: -151.239135 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -539.067339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998393 (E_RNA) where: Base-Base interactions energy: -390.808 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.001 local terms energy: -149.189282 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -46.329 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -531.268113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.268113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865189 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.058 local terms energy: -133.945083 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -46.548 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -506.378750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.937563 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -135.544 Base-Backbone interact. energy: -1.075 local terms energy: -140.244889 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -577.873370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324524 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.001 local terms energy: -164.244443 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -50.617 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -582.989309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363410 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.006 local terms energy: -160.219797 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.115 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: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -573.729781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356297 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.007 local terms energy: -161.121645 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -570.935331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.935331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447530 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.001 local terms energy: -162.394288 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -47.337 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -550.204398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972593 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.000 local terms energy: -142.771183 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -546.570518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.570518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198060 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -157.518 Base-Backbone interact. energy: 0.199 local terms energy: -147.390864 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -551.084673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.084673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742372 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.001 local terms energy: -146.236077 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -542.588069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.588069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031796 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.003 local terms energy: -135.770557 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -47.498 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -531.307073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.307073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.766971 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.018 local terms energy: -142.980783 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.755 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -481.469654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.469654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.691482 (E_RNA) where: Base-Base interactions energy: -348.148 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.743 local terms energy: -134.351697 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -584.701320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.701320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837501 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.042 local terms energy: -162.025315 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -575.900328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.018447 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.322 local terms energy: -162.617029 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -576.375153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618872 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.246 local terms energy: -159.720038 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -570.987779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314056 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.000 local terms energy: -158.728155 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -555.200979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265041 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.004 local terms energy: -148.648073 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -544.894480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.949891 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.290 local terms energy: -143.151955 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -550.864918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.864918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.012241 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.010 local terms energy: -148.587574 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.765 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -540.394849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.394849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040017 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.198 local terms energy: -152.692544 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -483.364545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.364545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492660 (E_RNA) where: Base-Base interactions energy: -353.965 where: short stacking energy: -130.007 Base-Backbone interact. energy: 2.250 local terms energy: -134.777692 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -525.332463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.332463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.086446 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.125 local terms energy: -139.137267 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.627 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -581.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.094638 (E_RNA) where: Base-Base interactions energy: -419.541 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.552630 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -49.469 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -579.974705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242253 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.000 local terms energy: -164.183764 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -575.257318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508762 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.167 local terms energy: -161.600248 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -559.945170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234075 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.002 local terms energy: -154.947677 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -546.968175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.968175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.386857 (E_RNA) where: Base-Base interactions energy: -399.961 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.090 local terms energy: -147.336297 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.032 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -548.713755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.713755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.474543 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.002 local terms energy: -145.869197 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -50.443 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -530.501692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.746992 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.001 local terms energy: -142.362116 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.392 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -542.966418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.966418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.195153 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.016 local terms energy: -139.654469 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -487.094700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.094700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.446936 (E_RNA) where: Base-Base interactions energy: -348.179 where: short stacking energy: -129.619 Base-Backbone interact. energy: -0.527 local terms energy: -139.740552 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -526.010684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.010684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.849041 (E_RNA) where: Base-Base interactions energy: -381.597 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.001 local terms energy: -145.251217 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -50.032 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: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -580.756766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.044568 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.156 local terms energy: -159.567961 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -49.876 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -578.425551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064445 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.003 local terms energy: -166.912081 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.896 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -572.907038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059808 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.048 local terms energy: -156.701034 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -566.029684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.435514 (E_RNA) where: Base-Base interactions energy: -409.188 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.004 local terms energy: -157.413332 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -565.085388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452126 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.001 local terms energy: -155.531406 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.562 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: 344 Temperature: 1.150000 Total energy: -540.882622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.882622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.757704 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.019 local terms energy: -145.490365 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -48.358 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -553.396377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626181 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -148.938432 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -526.406748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.406748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661482 (E_RNA) where: Base-Base interactions energy: -390.607 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.001 local terms energy: -136.053609 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -45.554 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -530.833024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.120993 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.059 local terms energy: -143.463992 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -508.883438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.883438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600258 (E_RNA) where: Base-Base interactions energy: -372.590 where: short stacking energy: -142.177 Base-Backbone interact. energy: -1.764 local terms energy: -135.246725 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -36.735 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -579.006735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397674 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.015 local terms energy: -159.953326 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -577.729362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.269291 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.004 local terms energy: -161.863641 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.997 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: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -564.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767591 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -155.917 Base-Backbone interact. energy: 0.351 local terms energy: -152.198179 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -571.826655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208106 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.000 local terms energy: -164.097545 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -51.750 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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.394993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.938345 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.123 local terms energy: -145.571481 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -554.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949953 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.002 local terms energy: -147.548564 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -50.143 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -555.981622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.981622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280338 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.008 local terms energy: -148.180393 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -523.463056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.463056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.820155 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.635 local terms energy: -129.458810 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -519.918223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.918223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.752459 (E_RNA) where: Base-Base interactions energy: -383.878 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.074 local terms energy: -136.800364 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -45.253 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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -492.757031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.757031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.763180 (E_RNA) where: Base-Base interactions energy: -360.823 where: short stacking energy: -132.026 Base-Backbone interact. energy: 1.761 local terms energy: -134.700860 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -580.195768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428895 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.003 local terms energy: -165.840556 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.180 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: 346 Temperature: 0.950000 Total energy: -586.064115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360153 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.041 local terms energy: -163.724270 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -564.787160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.787160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.454672 (E_RNA) where: Base-Base interactions energy: -408.361 where: short stacking energy: -156.560 Base-Backbone interact. energy: 0.043 local terms energy: -159.249597 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -568.673953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856118 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.007 local terms energy: -155.420986 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.973 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -558.405410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.405410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689388 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -162.591 Base-Backbone interact. energy: 0.603 local terms energy: -142.992720 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.284 (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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -555.652240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.969568 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.003 local terms energy: -149.488783 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.964 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -549.561814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.561814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.019174 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.063 local terms energy: -148.469141 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -517.092893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.092893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.018232 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.186 local terms energy: -140.567496 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -503.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.239286 (E_RNA) where: Base-Base interactions energy: -363.615 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.208 local terms energy: -141.416379 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 1.723 (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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -520.008035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.974869 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.013 local terms energy: -143.148456 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.139 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -572.335067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727216 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.010 local terms energy: -152.769655 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -579.661241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960064 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.239 local terms energy: -154.475282 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -574.723761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.723761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920287 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -161.827 Base-Backbone interact. energy: -1.182 local terms energy: -158.148474 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -569.451685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.580180 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.003 local terms energy: -158.336882 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -562.576131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420683 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.003 local terms energy: -157.661075 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -547.568120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.184165 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.005 local terms energy: -148.928399 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.104 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -542.071715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.071715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.336574 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.003 local terms energy: -150.695866 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -531.953895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.953895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618492 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.001 local terms energy: -138.301284 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -477.561137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.561137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.587809 (E_RNA) where: Base-Base interactions energy: -360.238 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.675 local terms energy: -118.674027 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -530.988122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.462956 (E_RNA) where: Base-Base interactions energy: -390.596 where: short stacking energy: -152.014 Base-Backbone interact. energy: 0.082 local terms energy: -140.948901 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -47.323 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -583.782113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976328 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.043 local terms energy: -162.603985 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -582.740844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.889992 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -159.303093 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -566.929797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725559 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.048 local terms energy: -159.310045 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -586.324826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.324826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.660475 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.001 local terms energy: -163.932921 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.388 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -566.616429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.616429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023540 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.001 local terms energy: -153.824829 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.180 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -549.123743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.123743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362632 (E_RNA) where: Base-Base interactions energy: -406.346 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.210 local terms energy: -142.805797 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -48.497 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -538.944466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.944466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.496334 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.002 local terms energy: -142.407075 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -47.782 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: 348 Temperature: 1.250000 Total energy: -525.558206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.558206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.915291 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.588 local terms energy: -140.114581 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -520.554501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031089 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.033 local terms energy: -125.590001 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -46.903 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -476.249494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.249494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.388050 (E_RNA) where: Base-Base interactions energy: -352.490 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.830 local terms energy: -127.068362 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -581.926695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.926695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068967 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -159.837 Base-Backbone interact. energy: 1.418 local terms energy: -161.334296 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.095 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -571.081841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350683 (E_RNA) where: Base-Base interactions energy: -415.794 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.048 local terms energy: -155.508480 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -46.100 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -570.916869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.916869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223158 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.013 local terms energy: -157.676561 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.542 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -570.735653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357020 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.006 local terms energy: -162.633446 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.401 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -559.325409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.325409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228279 (E_RNA) where: Base-Base interactions energy: -402.567 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.045 local terms energy: -157.615708 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.918 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: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -546.815609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.815609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.366512 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.006 local terms energy: -145.425213 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -546.061758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.319788 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.006 local terms energy: -145.312899 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -529.772639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.772639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142957 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.131 local terms energy: -134.495234 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -47.316 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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -528.452369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.452369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.873382 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.001 local terms energy: -137.547868 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -472.677087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.677087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.415055 (E_RNA) where: Base-Base interactions energy: -351.806 where: short stacking energy: -134.082 Base-Backbone interact. energy: 0.554 local terms energy: -123.162991 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -592.568638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736225 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.001 local terms energy: -166.892445 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -52.672 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -573.192174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318515 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.002 local terms energy: -154.381918 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -579.553732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823983 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.014 local terms energy: -161.884425 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -565.073603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590796 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.185 local terms energy: -156.705635 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.323 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -561.916639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.100371 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.122 local terms energy: -161.368473 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -550.622809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011897 (E_RNA) where: Base-Base interactions energy: -400.920 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.591 local terms energy: -149.500940 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.082 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -543.346432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.346432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.880627 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.001 local terms energy: -141.285089 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -533.401227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.401227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.613898 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.006 local terms energy: -143.428799 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.480 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -472.631257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.631257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.886057 (E_RNA) where: Base-Base interactions energy: -341.134 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.077 local terms energy: -132.675169 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -40.050 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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -528.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543022 (E_RNA) where: Base-Base interactions energy: -381.077 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.001 local terms energy: -148.465385 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.656 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -589.161925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543848 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.589 local terms energy: -170.408196 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.918 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -584.309033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881957 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.296 local terms energy: -161.136314 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -52.712 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: 351 Temperature: 1.000000 Total energy: -568.237097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543031 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.246 local terms energy: -156.618557 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.439 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -577.703694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.336831 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.000 local terms energy: -160.271790 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -560.596310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138087 (E_RNA) where: Base-Base interactions energy: -407.611 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.003 local terms energy: -153.524652 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.812 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -548.485692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804807 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.003 local terms energy: -147.916424 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.116 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -532.339836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.339836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.054810 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.041 local terms energy: -142.259026 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -49.051 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -543.130478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746865 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.163 local terms energy: -143.547512 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -474.516396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.516396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815055 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -133.621 Base-Backbone interact. energy: -0.292 local terms energy: -127.340938 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 2.299 (S_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: 351 Temperature: 1.350000 Total energy: -515.750749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.750749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309657 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.007 local terms energy: -137.538530 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -42.673 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -585.552036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660644 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.001 local terms energy: -155.494335 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.728 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -578.132324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317927 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.001 local terms energy: -164.045068 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -574.291739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657433 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.015 local terms energy: -156.837893 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.366 (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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -567.479810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.479810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.765145 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.008 local terms energy: -164.697604 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -561.452842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.984533 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.044 local terms energy: -156.652773 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.414 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -555.003221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.003221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529748 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.343 local terms energy: -157.886219 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.231 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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -545.524464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975254 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.003 local terms energy: -149.604577 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.926 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: 352 Temperature: 1.250000 Total energy: -531.485880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.797915 (E_RNA) where: Base-Base interactions energy: -390.097 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.402 local terms energy: -141.299715 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -524.498101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.498101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.273126 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.301 local terms energy: -142.390997 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -46.609 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -476.683181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.683181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.324629 (E_RNA) where: Base-Base interactions energy: -350.349 where: short stacking energy: -124.448 Base-Backbone interact. energy: -0.018 local terms energy: -127.957540 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -590.266950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569734 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.001 local terms energy: -161.107001 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -575.328952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468676 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.615 local terms energy: -157.027301 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -574.160950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.160950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.501702 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.034 local terms energy: -165.491130 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.239 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -561.190333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.190333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484769 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.021 local terms energy: -152.101697 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -558.750033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.124362 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.002 local terms energy: -147.507624 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -47.858 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -544.975534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132832 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.042 local terms energy: -146.178231 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -559.012705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361568 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.012 local terms energy: -151.255829 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -536.056045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.056045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554551 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.008 local terms energy: -133.945913 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -46.856 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -522.242978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.242978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.873579 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.007 local terms energy: -128.447316 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -458.433002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.433002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.437322 (E_RNA) where: Base-Base interactions energy: -346.753 where: short stacking energy: -130.018 Base-Backbone interact. energy: 2.518 local terms energy: -118.203212 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -585.659742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.659742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207311 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.132 local terms energy: -169.986336 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -583.024104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203784 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.002 local terms energy: -170.229221 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -564.695569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185367 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.002 local terms energy: -161.399845 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -50.203 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -562.966897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.341923 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.117 local terms energy: -150.372233 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.795 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -560.347628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.477119 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.489 local terms energy: -147.258842 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -544.463965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885071 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -144.957489 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.025 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -537.098952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.098952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.973872 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.789 local terms energy: -142.756497 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.535 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: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -539.442403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.442403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957191 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -151.372 Base-Backbone interact. energy: 0.067 local terms energy: -152.533396 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.375 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -455.145404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.145404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.831718 (E_RNA) where: Base-Base interactions energy: -351.483 where: short stacking energy: -122.753 Base-Backbone interact. energy: -0.037 local terms energy: -107.311388 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -34.931 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -535.858915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.858915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.210927 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.585 local terms energy: -145.566230 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.926 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -590.148370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412358 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.025 local terms energy: -167.712299 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -583.597457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.725397 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.008 local terms energy: -159.997515 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -577.244740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.244740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609352 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.004 local terms energy: -159.460265 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -566.611137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.126002 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.002 local terms energy: -156.872218 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.913 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -553.773189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459284 (E_RNA) where: Base-Base interactions energy: -400.166 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.001 local terms energy: -154.291784 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.641 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -555.528860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.104692 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.206 local terms energy: -152.167667 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -545.324713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.324713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.753171 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.063 local terms energy: -147.199133 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -539.595529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.595529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.124612 (E_RNA) where: Base-Base interactions energy: -392.700 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.293 local terms energy: -147.132205 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -441.205666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.205666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.262050 (E_RNA) where: Base-Base interactions energy: -326.105 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.286 local terms energy: -120.871030 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -520.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.104021 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.001 local terms energy: -131.101579 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -595.845194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890837 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.004 local terms energy: -171.903682 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -576.373566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665397 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.003 local terms energy: -167.046898 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -52.046 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -573.248014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.248014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642180 (E_RNA) where: Base-Base interactions energy: -411.868 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.002 local terms energy: -161.772057 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.178 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: 356 Temperature: 1.050000 Total energy: -577.509517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731610 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.002 local terms energy: -163.380431 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -546.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.176999 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.163 local terms energy: -134.515998 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -47.129 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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -550.088996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.088996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.372082 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.001 local terms energy: -149.652567 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.122 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -549.262396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637550 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.001 local terms energy: -152.209190 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -47.761 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -533.704641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.704641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.344607 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.001 local terms energy: -146.439457 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.862 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -531.633178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.633178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579147 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.012 local terms energy: -141.950433 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.570 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -437.132069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.132069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.358431 (E_RNA) where: Base-Base interactions energy: -310.682 where: short stacking energy: -107.110 Base-Backbone interact. energy: 0.955 local terms energy: -130.631513 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -588.154848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.154848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367513 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -162.429 Base-Backbone interact. energy: 0.136 local terms energy: -163.119346 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -580.822575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.990846 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.042 local terms energy: -161.134634 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.734 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -571.236963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365698 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.279 local terms energy: -158.892032 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.948 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -581.778668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.778668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114363 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -158.379655 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -47.149 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -549.598957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.972391 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.018 local terms energy: -148.774096 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -556.763221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444700 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.000 local terms energy: -154.120051 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -537.975166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.975166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.364683 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.240 local terms energy: -149.198625 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -48.768 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -539.949234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835986 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.001 local terms energy: -141.221734 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.535 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -524.510669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.303841 (E_RNA) where: Base-Base interactions energy: -377.636 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.242 local terms energy: -147.425946 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.748 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -469.920946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.920946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.116177 (E_RNA) where: Base-Base interactions energy: -355.611 where: short stacking energy: -128.385 Base-Backbone interact. energy: 0.084 local terms energy: -116.588955 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -586.402318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763251 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.005 local terms energy: -164.803774 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.714 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: 358 Temperature: 0.950000 Total energy: -579.024799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229035 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.001 local terms energy: -154.839618 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.473 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: 358 Temperature: 1.000000 Total energy: -567.566206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.566206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790871 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.414 local terms energy: -142.397846 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -574.675304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967278 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.012 local terms energy: -152.777179 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -562.223877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.223877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.960532 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.002 local terms energy: -151.959578 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.462 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: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -541.275775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.887613 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.111 local terms energy: -142.377973 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -547.125073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.125073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636276 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.085 local terms energy: -146.580901 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -538.490060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.490060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.830328 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.001 local terms energy: -139.348386 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -491.774603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.774603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.038290 (E_RNA) where: Base-Base interactions energy: -365.292 where: short stacking energy: -136.080 Base-Backbone interact. energy: 2.677 local terms energy: -133.423298 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -515.114546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843865 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -142.013 Base-Backbone interact. energy: 1.717 local terms energy: -133.870326 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -587.315109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366519 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.002 local terms energy: -165.006506 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.826 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -577.024846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532042 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.042 local terms energy: -160.071493 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.407 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: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -568.780053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.780053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.977098 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.002 local terms energy: -148.929821 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -565.421148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940112 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.001 local terms energy: -160.735272 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.912 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: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -569.046066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186032 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.000 local terms energy: -162.389112 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -544.770356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.576910 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.011 local terms energy: -145.095600 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.041 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -540.073137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.974090 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.002 local terms energy: -145.495870 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.370 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -492.246927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.246927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.741395 (E_RNA) where: Base-Base interactions energy: -360.859 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.487 local terms energy: -136.394626 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -531.915611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.440057 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.007 local terms energy: -136.258371 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -495.968947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.968947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.594717 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.040 local terms energy: -141.038418 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -43.831 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -586.878336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.878336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068206 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.281 local terms energy: -169.165098 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.858 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -580.997660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.271158 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.283 local terms energy: -155.677511 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -49.113 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -574.405143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595458 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.001 local terms energy: -159.998614 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -568.840160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.116135 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.005 local terms energy: -155.596738 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -564.728025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826058 (E_RNA) where: Base-Base interactions energy: -405.134 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.003 local terms energy: -159.689703 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -551.213994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.213994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.415443 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.002 local terms energy: -147.562339 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -553.088310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737329 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.178 local terms energy: -146.085937 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.239 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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -485.636640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.222238 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -133.692 Base-Backbone interact. energy: 0.674 local terms energy: -139.886333 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 7.586 (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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -553.391125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666492 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.001 local terms energy: -155.845941 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.520 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: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -470.226793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.226793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.576059 (E_RNA) where: Base-Base interactions energy: -353.051 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.039 local terms energy: -118.485983 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -42.717 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: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -585.129462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331182 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.003 local terms energy: -159.531878 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.058 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -579.990574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246838 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.122 local terms energy: -163.352878 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -569.353733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834472 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.251 local terms energy: -154.785310 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.372 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -559.570516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615567 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.026 local terms energy: -153.813388 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -550.243131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573720 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.004 local terms energy: -152.500414 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -553.404286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.404286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432618 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.003 local terms energy: -139.252378 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -549.987703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.987703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.207448 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.065 local terms energy: -153.795099 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -548.233211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329253 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.004 local terms energy: -152.868167 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -482.599480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.599480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.734075 (E_RNA) where: Base-Base interactions energy: -354.881 where: short stacking energy: -126.930 Base-Backbone interact. energy: 0.383 local terms energy: -129.235260 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -504.115768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.115768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.670594 (E_RNA) where: Base-Base interactions energy: -371.909 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.013 local terms energy: -132.748723 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.539 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -586.042365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.042365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301788 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.003 local terms energy: -157.143712 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -575.988968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.235562 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.001 local terms energy: -156.640324 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.005 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: 362 Temperature: 1.000000 Total energy: -575.794883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434294 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.211 local terms energy: -166.047673 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.237 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -556.955882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836005 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.033 local terms energy: -155.376039 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -560.506252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.506252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702684 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.197 local terms energy: -159.843054 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.874 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -551.947761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.467129 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.001 local terms energy: -149.593138 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -552.587705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.587705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.020677 (E_RNA) where: Base-Base interactions energy: -406.067 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.003 local terms energy: -146.951005 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -538.974695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461162 (E_RNA) where: Base-Base interactions energy: -396.221 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.081 local terms energy: -143.158785 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -44.165 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: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -522.272086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.272086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749715 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -145.298 Base-Backbone interact. energy: 0.025 local terms energy: -143.258606 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -471.540762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.540762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.133516 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -134.293 Base-Backbone interact. energy: 0.395 local terms energy: -120.290382 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -577.979434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.979434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481301 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.000 local terms energy: -159.261368 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -51.423 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -588.390550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.390550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.535810 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.000 local terms energy: -163.986377 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -578.382323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552591 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.000 local terms energy: -164.082585 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -560.166320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848897 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.042 local terms energy: -152.955674 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -548.793792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.793792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.061728 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.007 local terms energy: -144.694278 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.500 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: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -562.218585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.218585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.752275 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.005 local terms energy: -168.647531 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -546.128249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.128249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.271484 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.004 local terms energy: -143.857040 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -535.748004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304474 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -146.506 Base-Backbone interact. energy: 1.969 local terms energy: -139.859106 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -47.538 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -508.990502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.990502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.617957 (E_RNA) where: Base-Base interactions energy: -373.012 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.296 local terms energy: -136.310045 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -45.723 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: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -478.605842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.605842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.875798 (E_RNA) where: Base-Base interactions energy: -351.548 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.936 local terms energy: -129.391870 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -582.736256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.736256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973209 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.000 local terms energy: -164.159526 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.242 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: 364 Temperature: 0.950000 Total energy: -572.230439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680542 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.002 local terms energy: -155.323291 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -46.174 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -580.083884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326280 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.244 local terms energy: -158.037431 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -563.206704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.206704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294256 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -151.731623 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -560.737298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.737298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271215 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.002 local terms energy: -154.985407 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -549.675360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.825636 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.001 local terms energy: -145.956076 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -49.221 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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -535.277052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.277052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579148 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.004 local terms energy: -139.257938 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -47.604 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -538.366999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737764 (E_RNA) where: Base-Base interactions energy: -396.194 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.417 local terms energy: -142.126552 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -522.802482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.402716 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.003 local terms energy: -142.786296 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -48.679 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: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -477.614948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.614948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.379571 (E_RNA) where: Base-Base interactions energy: -350.552 where: short stacking energy: -131.685 Base-Backbone interact. energy: 2.689 local terms energy: -132.517217 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -586.379930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.379930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251817 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.124 local terms energy: -159.758122 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -578.894872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054004 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.001 local terms energy: -165.723345 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -565.486029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922672 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.002 local terms energy: -151.498859 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.636 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -565.774194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.305083 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.001 local terms energy: -164.774901 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -559.738076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.738076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.907157 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.008 local terms energy: -150.576752 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -544.016740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.016740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.419228 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.001 local terms energy: -140.247761 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -44.452 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -542.053472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.053472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.609414 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.157 local terms energy: -146.123108 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.241 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -530.976306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.601615 (E_RNA) where: Base-Base interactions energy: -388.986 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.623 local terms energy: -141.992418 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -46.228 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -528.156113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.156113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.100951 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.638 local terms energy: -136.675060 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.945 (S_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: 365 Temperature: 1.350000 Total energy: -493.360458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.360458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.311711 (E_RNA) where: Base-Base interactions energy: -376.169 where: short stacking energy: -139.970 Base-Backbone interact. energy: 4.170 local terms energy: -122.312358 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.846 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -581.861929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078392 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.046 local terms energy: -164.510360 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -573.923529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.923529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.290750 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -166.033152 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -567.074894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.074894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478819 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.000 local terms energy: -160.968899 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.879 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -566.235986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021980 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.044 local terms energy: -162.005374 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.417 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -560.707739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086099 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.001 local terms energy: -160.021304 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.990 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -545.844356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144853 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.636 local terms energy: -142.218644 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -48.657 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -547.514778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658108 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.001 local terms energy: -147.095094 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -535.197280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759941 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.008 local terms energy: -133.830505 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -49.735 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -478.868117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.868117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.436887 (E_RNA) where: Base-Base interactions energy: -358.179 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.356 local terms energy: -124.901943 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 4.569 (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: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -523.835366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.974086 (E_RNA) where: Base-Base interactions energy: -386.442 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.042 local terms energy: -139.495608 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -590.334025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631176 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.169 local terms energy: -162.942960 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -576.398817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706215 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.000 local terms energy: -154.978773 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -577.977765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.306608 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -160.340 Base-Backbone interact. energy: 0.153 local terms energy: -165.496384 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -52.104 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -562.795151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.795151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849554 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.032 local terms energy: -151.586768 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -549.743885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845146 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.003 local terms energy: -146.104092 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -552.941721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446731 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.001 local terms energy: -142.574258 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.451 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: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -542.358654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.358654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.995904 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.002 local terms energy: -148.768039 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.633 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -533.822941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.822941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.347101 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.047 local terms energy: -138.717232 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.903 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -484.080439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.080439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.843153 (E_RNA) where: Base-Base interactions energy: -366.628 where: short stacking energy: -130.004 Base-Backbone interact. energy: 0.452 local terms energy: -118.667084 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -37.231 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -526.318226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857665 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.012 local terms energy: -129.952162 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -580.772257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237974 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.042 local terms energy: -158.660485 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -580.180081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649287 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.417 local terms energy: -156.898636 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.539 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -562.834437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.834437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372771 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -152.919681 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.010 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -563.351527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.351527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571924 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.000 local terms energy: -157.022912 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.710 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -551.284845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539706 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.245 local terms energy: -154.977635 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -557.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336896 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.001 local terms energy: -139.367299 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.115 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -537.925477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606436 (E_RNA) where: Base-Base interactions energy: -397.561 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.008 local terms energy: -141.038105 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.178 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: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -535.360224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.588147 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.004 local terms energy: -142.847294 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.335 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: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -550.307643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788561 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.002 local terms energy: -138.196272 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -482.052946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.052946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.123532 (E_RNA) where: Base-Base interactions energy: -355.073 where: short stacking energy: -130.616 Base-Backbone interact. energy: 2.262 local terms energy: -132.311861 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 3.071 (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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -582.152567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780064 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.001 local terms energy: -164.535677 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.427 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -579.754700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893616 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.001 local terms energy: -163.146291 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.084 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: 369 Temperature: 1.000000 Total energy: -573.486541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778361 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.001 local terms energy: -164.531785 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -47.777 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: 369 Temperature: 1.050000 Total energy: -564.027646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244886 (E_RNA) where: Base-Base interactions energy: -410.322 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.005 local terms energy: -153.918319 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -558.041719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.041719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419251 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.004 local terms energy: -155.318881 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.063 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -556.481902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762594 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -150.036 Base-Backbone interact. energy: 0.229 local terms energy: -155.040141 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.791 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -529.569608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.569608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.429753 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.044 local terms energy: -139.246646 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -46.324 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -549.071653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542777 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.009 local terms energy: -156.193824 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -524.369688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.966143 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.163 local terms energy: -137.218430 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -474.061802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.061802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.558325 (E_RNA) where: Base-Base interactions energy: -351.483 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.908 local terms energy: -125.166492 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -593.030675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.108992 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.002 local terms energy: -169.471142 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -576.796351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192142 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -160.215 Base-Backbone interact. energy: 1.210 local terms energy: -158.468841 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -571.182692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.182692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537944 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.132 local terms energy: -151.790067 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.936 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -556.543130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934937 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.165 local terms energy: -152.372057 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -47.984 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -561.330580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.330580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032569 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.002 local terms energy: -152.205735 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.068 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -544.517101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.517101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477447 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.302 local terms energy: -140.960066 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -549.681023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290127 (E_RNA) where: Base-Base interactions energy: -396.899 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.182 local terms energy: -153.209658 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.676 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -548.169035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.169035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748615 (E_RNA) where: Base-Base interactions energy: -396.227 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.015 local terms energy: -152.507028 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.825 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: 370 Temperature: 1.300000 Total energy: -526.437117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.437117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208876 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.043 local terms energy: -142.513103 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -467.139450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.139450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.009998 (E_RNA) where: Base-Base interactions energy: -345.310 where: short stacking energy: -131.008 Base-Backbone interact. energy: -1.816 local terms energy: -123.884658 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 3.871 (S_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: 371 Temperature: 0.900000 Total energy: -590.489952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.489952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631911 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.008 local terms energy: -164.678839 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.099 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: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -577.027222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.027222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.114102 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.003 local terms energy: -161.069555 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -564.244318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.244318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.448864 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.003 local terms energy: -146.685821 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.227 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -559.204215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401955 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.148 local terms energy: -154.438820 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.326 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: 371 Temperature: 1.100000 Total energy: -553.988544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.314318 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.006 local terms energy: -157.281735 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -543.878198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205233 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.008 local terms energy: -151.962848 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -547.495543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974690 (E_RNA) where: Base-Base interactions energy: -393.731 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.006 local terms energy: -154.237007 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -528.966920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.966920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516264 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.033 local terms energy: -144.035648 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.549 (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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -519.212136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.212136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674700 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.022 local terms energy: -136.022264 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -46.173 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -466.560216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.258386 (E_RNA) where: Base-Base interactions energy: -363.211 where: short stacking energy: -129.881 Base-Backbone interact. energy: 1.257 local terms energy: -105.303884 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -34.528 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -577.251474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423694 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.413 local terms energy: -161.170682 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -579.571510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.571510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690475 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.002 local terms energy: -159.943115 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -570.918693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983001 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.001 local terms energy: -153.035931 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -561.355268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489572 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.012 local terms energy: -147.583324 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.911 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: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -559.094214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002494 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.001 local terms energy: -163.487453 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.218 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -557.132782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.976665 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.002 local terms energy: -150.481955 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.138 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -540.686093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.686093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.117467 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -153.715 Base-Backbone interact. energy: 1.245 local terms energy: -141.597608 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -531.378340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.378340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.678224 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -142.810 Base-Backbone interact. energy: 0.347 local terms energy: -144.099974 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.895 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: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -528.762461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626865 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.023 local terms energy: -139.710916 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -462.847573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.847573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.322141 (E_RNA) where: Base-Base interactions energy: -347.229 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.753 local terms energy: -122.340248 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -593.546967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692954 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.238 local terms energy: -169.516754 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.457 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -570.696153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822085 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.002 local terms energy: -152.634935 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -575.467535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749862 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.008 local terms energy: -166.208345 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -568.138754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929886 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -163.748 Base-Backbone interact. energy: 0.087 local terms energy: -156.568091 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -561.773653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195355 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.125 local terms energy: -153.753010 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.725 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -546.494771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580838 (E_RNA) where: Base-Base interactions energy: -396.889 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.003 local terms energy: -150.164686 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -530.722320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.722320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.214398 (E_RNA) where: Base-Base interactions energy: -402.430 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.004 local terms energy: -129.008584 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.492 (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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -544.474261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.765230 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -151.638 Base-Backbone interact. energy: 0.627 local terms energy: -146.075897 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.948 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -538.156145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.156145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.775043 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.003 local terms energy: -149.637396 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.856 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: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -481.227910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.227910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821667 (E_RNA) where: Base-Base interactions energy: -352.743 where: short stacking energy: -127.274 Base-Backbone interact. energy: -1.722 local terms energy: -130.356752 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -39.524 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: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -582.090927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439091 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.437272 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.231 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -572.826473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002769 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.000 local terms energy: -165.502382 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -574.123002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620769 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.001 local terms energy: -164.917361 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -577.217255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.217255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439939 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -165.672 Base-Backbone interact. energy: 0.123 local terms energy: -160.526556 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -557.833725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250583 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.753 local terms energy: -161.251164 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -547.099975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.099975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529148 (E_RNA) where: Base-Base interactions energy: -400.347 where: short stacking energy: -155.630 Base-Backbone interact. energy: 3.363 local terms energy: -151.043695 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -558.019393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829465 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.158 local terms energy: -152.398468 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -49.658 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -533.395020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882552 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.588 local terms energy: -137.013729 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -477.816096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.816096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.545193 (E_RNA) where: Base-Base interactions energy: -347.890 where: short stacking energy: -123.195 Base-Backbone interact. energy: -1.892 local terms energy: -129.762869 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -535.813028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.813028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.306348 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.002 local terms energy: -133.027651 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.356 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -588.177149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444458 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -169.393565 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -573.001249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.001249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.338530 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.001 local terms energy: -158.339241 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -562.473861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001041 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.001 local terms energy: -154.615156 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -49.399 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -568.643416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768868 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.022 local terms energy: -151.534131 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -554.969151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.257272 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.001 local terms energy: -155.952021 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.980 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -557.061021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931203 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.011 local terms energy: -157.863438 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -551.841715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407850 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.149 local terms energy: -144.250468 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -531.472542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.679704 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.001 local terms energy: -134.088252 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -490.746271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.746271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.673755 (E_RNA) where: Base-Base interactions energy: -351.323 where: short stacking energy: -126.508 Base-Backbone interact. energy: -0.724 local terms energy: -141.433628 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -518.096898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767623 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.003 local terms energy: -132.613105 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -48.578 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -585.090230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.090230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149239 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.002 local terms energy: -159.912735 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -580.584420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133713 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.163 local terms energy: -160.124466 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.071 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: 376 Temperature: 1.000000 Total energy: -579.604696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174737 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.003 local terms energy: -163.481524 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -567.461296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.071300 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.002 local terms energy: -162.759128 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.426 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: 376 Temperature: 1.100000 Total energy: -572.786853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.220790 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.000 local terms energy: -159.156443 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -543.656240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.656240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.930172 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.001 local terms energy: -147.530422 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -548.526588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.526588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751391 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.018 local terms energy: -146.526223 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -530.055169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.055169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.218338 (E_RNA) where: Base-Base interactions energy: -386.431 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.001 local terms energy: -144.786401 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -520.683622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.683622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.940638 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.001 local terms energy: -129.804921 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -466.864876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.864876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.295693 (E_RNA) where: Base-Base interactions energy: -340.636 where: short stacking energy: -129.891 Base-Backbone interact. energy: 3.206 local terms energy: -132.866294 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -581.258420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.258420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801468 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -158.652946 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -581.411292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488553 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.002 local terms energy: -162.012681 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -572.931764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182071 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.240 local terms energy: -156.596133 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -51.317 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -558.487896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989645 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.003 local terms energy: -151.695425 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.345 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -562.922916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.922916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.066748 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.164 local terms energy: -158.647470 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.198 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: 377 Temperature: 1.150000 Total energy: -554.228114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745816 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.022 local terms energy: -154.829795 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.053 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -549.590472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.041995 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.242 local terms energy: -144.961080 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.800 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -533.566889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.566889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.644156 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.002 local terms energy: -139.199299 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -522.246089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.627140 (E_RNA) where: Base-Base interactions energy: -380.902 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.003 local terms energy: -141.722478 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -479.382652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.382652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.798940 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.900 local terms energy: -117.647715 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -33.624 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -588.062767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411276 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.172 local terms energy: -164.986372 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -579.652115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785711 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.005 local terms energy: -156.088496 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -52.481 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: 378 Temperature: 1.000000 Total energy: -567.777633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.777633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052622 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.001 local terms energy: -153.768660 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.507 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -560.736266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311136 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.111 local terms energy: -158.081271 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.229 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -562.466433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.466433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580170 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.214 local terms energy: -155.787439 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -561.173444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.173444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727678 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.023 local terms energy: -159.539856 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.504 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -542.141621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.141621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.694010 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.019 local terms energy: -149.875884 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -549.239974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.715286 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.010 local terms energy: -146.983785 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -483.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.524771 (E_RNA) where: Base-Base interactions energy: -339.961 where: short stacking energy: -116.449 Base-Backbone interact. energy: 2.910 local terms energy: -148.473314 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -503.625715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.625715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.450668 (E_RNA) where: Base-Base interactions energy: -378.952 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.008 local terms energy: -125.491098 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -584.908800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100141 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.879261 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.479 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: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -580.420878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533987 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.006 local terms energy: -165.920725 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -572.313323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594404 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.002 local terms energy: -163.720978 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.075 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: 379 Temperature: 1.050000 Total energy: -570.774465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255659 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.003 local terms energy: -162.773603 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.104 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -562.486253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.642806 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.292 local terms energy: -148.287787 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.022 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -556.384052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621973 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.002 local terms energy: -140.085668 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -538.830820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.830820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192022 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.002 local terms energy: -140.502393 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -44.960 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -542.319462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.319462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278586 (E_RNA) where: Base-Base interactions energy: -388.244 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.004 local terms energy: -155.030604 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -472.035001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.035001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.147548 (E_RNA) where: Base-Base interactions energy: -354.840 where: short stacking energy: -138.771 Base-Backbone interact. energy: 4.092 local terms energy: -124.400160 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -493.003096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.003096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721819 (E_RNA) where: Base-Base interactions energy: -364.471 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.002 local terms energy: -129.248354 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -44.629 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -590.133551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.133551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369478 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.000 local terms energy: -165.869778 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.961 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: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -568.448031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553685 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.006 local terms energy: -151.257015 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -574.306420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478376 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.001 local terms energy: -162.810206 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.362 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -568.755400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023649 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.003 local terms energy: -153.157789 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -562.029743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459343 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.003 local terms energy: -150.545908 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.659 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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -560.924222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030490 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.002 local terms energy: -156.950245 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.364 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -549.222903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.222903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521387 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.011 local terms energy: -152.850214 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.869 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -543.565591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.145124 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.007 local terms energy: -150.841909 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.089 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -500.429695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.429695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.681928 (E_RNA) where: Base-Base interactions energy: -360.839 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.004 local terms energy: -139.839292 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -490.277742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.277742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052092 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -136.066 Base-Backbone interact. energy: 0.124 local terms energy: -127.834206 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -37.901 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -586.376486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485178 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.000 local terms energy: -162.900135 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.328 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -574.698070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.698070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222348 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.075 local terms energy: -154.497170 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -568.392806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.559271 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.046 local terms energy: -146.507085 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.133 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -565.988876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482985 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.004 local terms energy: -156.302102 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -567.643080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919952 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.002 local terms energy: -151.654117 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -553.261000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214971 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.043 local terms energy: -152.869561 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -554.633232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.633232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641001 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.005 local terms energy: -149.643394 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -540.710160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.343196 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.003 local terms energy: -140.496758 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -513.631352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.631352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.020258 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.004 local terms energy: -133.233250 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -469.159544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.159544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.623007 (E_RNA) where: Base-Base interactions energy: -357.822 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.400 local terms energy: -113.401180 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -584.148694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.581912 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.289 local terms energy: -156.483285 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -577.417914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592044 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -151.196459 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.509 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -566.702478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247829 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.002 local terms energy: -150.850547 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -49.805 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -568.385083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.877120 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.030 local terms energy: -164.931305 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -565.581448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979746 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.001 local terms energy: -149.847130 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -557.952059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070622 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.002 local terms energy: -149.776726 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -546.078338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.078338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.472840 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.002 local terms energy: -143.498838 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.373 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -546.687708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.296593 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.305 local terms energy: -141.342622 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -449.535806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.535806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.781155 (E_RNA) where: Base-Base interactions energy: -330.363 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.160 local terms energy: -126.258353 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 7.245 (S_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: 382 Temperature: 1.350000 Total energy: -519.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.134473 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -144.540 Base-Backbone interact. energy: -0.000 local terms energy: -144.550344 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -580.212559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.374454 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.001 local terms energy: -164.647784 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.353 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -573.808221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.808221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069656 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.000 local terms energy: -155.387700 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -48.149 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: 383 Temperature: 1.000000 Total energy: -575.476061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773190 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.001 local terms energy: -163.852268 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -566.080516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.540327 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.006 local terms energy: -158.548684 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -568.567764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909042 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.000 local terms energy: -155.275922 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -563.975382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552198 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.001 local terms energy: -163.276345 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.599 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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -548.948607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.169255 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.042 local terms energy: -140.075358 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -544.300961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572350 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.330 local terms energy: -145.958946 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -464.236907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.236907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.072749 (E_RNA) where: Base-Base interactions energy: -357.756 where: short stacking energy: -134.007 Base-Backbone interact. energy: 0.911 local terms energy: -108.227909 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.836 (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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -523.149142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.149142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.655234 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.042 local terms energy: -147.297669 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -576.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.329145 (E_RNA) where: Base-Base interactions energy: -416.265 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.001 local terms energy: -161.063171 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -570.662967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.010086 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.000 local terms energy: -155.123907 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -575.219420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249839 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.001 local terms energy: -153.754036 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -565.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347997 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.004 local terms energy: -159.898397 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.779 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: 384 Temperature: 1.100000 Total energy: -571.674737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000103 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.000 local terms energy: -159.015884 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.282 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -566.178344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.178344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251327 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.000 local terms energy: -157.623276 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -546.635490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.635490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.101951 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.415 local terms energy: -143.400303 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -540.956359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.956359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.762242 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.298 local terms energy: -142.176708 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -525.500494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.500494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870264 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -147.677 Base-Backbone interact. energy: 0.999 local terms energy: -129.016339 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -463.842106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.842106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.102659 (E_RNA) where: Base-Base interactions energy: -344.908 where: short stacking energy: -123.867 Base-Backbone interact. energy: -0.371 local terms energy: -118.823731 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -584.082822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185836 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -161.364828 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.784 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -574.968184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.968184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373630 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.003 local terms energy: -160.989841 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -580.350677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.350677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605320 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.281 local terms energy: -162.043768 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.045 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -572.733996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225698 (E_RNA) where: Base-Base interactions energy: -416.123 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.001 local terms energy: -157.101969 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.567 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -553.308217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.497375 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.011 local terms energy: -145.214843 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.508 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -547.209694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.209694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.458413 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.004 local terms energy: -150.180919 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -47.090 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -552.392790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.392790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.967193 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.047 local terms energy: -148.296201 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.945 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -538.014769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.014769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.894077 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.140 local terms energy: -152.163204 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -529.938023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.438933 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.006 local terms energy: -137.555965 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.721 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -491.750994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.248971 (E_RNA) where: Base-Base interactions energy: -374.273 where: short stacking energy: -142.507 Base-Backbone interact. energy: 0.877 local terms energy: -118.852966 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -42.077 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -586.407412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690267 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.173 local terms energy: -163.490249 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -573.504528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807218 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.123 local terms energy: -163.557880 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.945 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -575.135548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686725 (E_RNA) where: Base-Base interactions energy: -414.526 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.075 local terms energy: -161.086358 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.172 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: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -569.702670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265115 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.016 local terms energy: -160.375047 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.361 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -559.424272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.424272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778349 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.001 local terms energy: -150.762120 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -554.218409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.218409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862724 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.010 local terms energy: -155.976141 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -530.538093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.796525 (E_RNA) where: Base-Base interactions energy: -391.042 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.001 local terms energy: -139.753863 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -553.302651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690557 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.003 local terms energy: -158.001119 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.368 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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -547.833689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.833689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.052777 (E_RNA) where: Base-Base interactions energy: -399.772 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.412 local terms energy: -147.868870 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -489.756620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.756620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142320 (E_RNA) where: Base-Base interactions energy: -355.148 where: short stacking energy: -132.238 Base-Backbone interact. energy: 2.021 local terms energy: -139.015885 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -587.707130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182485 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.001 local terms energy: -166.939452 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.865 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -587.084166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286037 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.001 local terms energy: -160.539953 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -574.044682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280547 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.631 local terms energy: -153.206766 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -568.445725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777751 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.009 local terms energy: -156.924651 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -46.218 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -552.106136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.106136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297863 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.004 local terms energy: -143.939125 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -46.139 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -550.305327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481418 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.044 local terms energy: -150.299985 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.280 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -549.027687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.324352 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -146.887 Base-Backbone interact. energy: 1.012 local terms energy: -149.064757 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -539.055214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.055214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329555 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.001 local terms energy: -151.446908 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.561 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -542.515786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.515786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040597 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.002 local terms energy: -153.612117 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.925 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -462.994913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.994913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.625705 (E_RNA) where: Base-Base interactions energy: -334.348 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.490 local terms energy: -131.787701 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -588.554534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599433 (E_RNA) where: Base-Base interactions energy: -421.071 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.002 local terms energy: -167.526662 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -577.457386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611702 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.000 local terms energy: -154.764126 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -47.669 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -578.364728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512313 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.001 local terms energy: -158.943407 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.481 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: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -566.483726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754809 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.241 local terms energy: -155.390260 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -565.946016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248449 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.000 local terms energy: -146.861416 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -538.783027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.783027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981961 (E_RNA) where: Base-Base interactions energy: -393.330 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.005 local terms energy: -145.770358 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -526.704034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.704034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.017287 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -141.565 Base-Backbone interact. energy: 2.728 local terms energy: -148.390745 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -46.632 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: 388 Temperature: 1.250000 Total energy: -541.776273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.535275 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -146.878 Base-Backbone interact. energy: 0.898 local terms energy: -154.558254 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -536.291932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.291932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.840587 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.002 local terms energy: -152.824547 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -50.032 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -479.122920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.122920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.842685 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -133.659 Base-Backbone interact. energy: 3.230 local terms energy: -118.165572 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -36.537 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -591.685725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.685725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734576 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.002 local terms energy: -166.187582 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -568.390987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.798200 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.002 local terms energy: -157.371967 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -569.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854059 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.002 local terms energy: -147.919510 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.663 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: 389 Temperature: 1.050000 Total energy: -569.297482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.297482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057251 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.805 local terms energy: -158.969340 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -52.476 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -557.022944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.281560 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.007 local terms energy: -155.400062 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.958 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -543.498756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.498756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027353 (E_RNA) where: Base-Base interactions energy: -398.549 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.245 local terms energy: -145.232963 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -531.952719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.952719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.328918 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.161 local terms energy: -140.847800 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -534.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.308470 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.001 local terms energy: -142.749501 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.556 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -528.050605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.292581 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -151.062 Base-Backbone interact. energy: 0.148 local terms energy: -142.881558 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -454.629496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.629496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.736181 (E_RNA) where: Base-Base interactions energy: -341.833 where: short stacking energy: -123.659 Base-Backbone interact. energy: -0.286 local terms energy: -113.616373 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -592.221856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613509 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.587 local terms energy: -166.982951 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -569.808827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096014 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.001 local terms energy: -155.640100 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.979 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -569.561648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.561648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869589 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.002 local terms energy: -150.843926 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -567.515832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988692 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.043 local terms energy: -158.807138 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.440 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -568.172553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038901 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.001 local terms energy: -158.296928 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.787 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -544.121136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014672 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.003 local terms energy: -143.739951 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -557.610482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906993 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.001 local terms energy: -155.266471 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -530.785125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.785125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.058067 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.041 local terms energy: -142.634003 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -520.890175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.890175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.173360 (E_RNA) where: Base-Base interactions energy: -378.158 where: short stacking energy: -138.868 Base-Backbone interact. energy: 0.936 local terms energy: -144.112483 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -459.391269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.391269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.050322 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -120.819 Base-Backbone interact. energy: 0.305 local terms energy: -136.906573 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -595.563707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.563707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820987 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.001 local terms energy: -170.276933 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -579.907503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216357 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.274946 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.432 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -568.125794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.125794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.275711 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.156 local terms energy: -155.388702 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -552.804807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192834 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.005 local terms energy: -150.696303 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -46.052 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: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -564.461104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963999 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.070 local terms energy: -160.026331 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.710 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -562.096591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980461 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.002 local terms energy: -155.230656 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.961 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -550.035356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.035356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663806 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.040 local terms energy: -152.839490 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.212 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -534.285183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.285183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.586741 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.463 local terms energy: -139.215402 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -530.602706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.151632 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.001 local terms energy: -143.563797 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -47.302 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -467.202464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.202464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.209257 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -128.456 Base-Backbone interact. energy: 1.314 local terms energy: -125.237887 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -578.608217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.608217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.068723 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.157 local terms energy: -156.946337 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -589.205732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391277 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.047 local terms energy: -163.568803 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -572.750548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.750548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882155 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.003 local terms energy: -147.382199 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -560.754450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.754450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175004 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.156 local terms energy: -159.057931 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -51.431 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -574.814883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.814883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315367 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.005 local terms energy: -160.861767 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -50.183 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -558.151215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.151215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984685 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.285 local terms energy: -147.743994 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.428 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: 392 Temperature: 1.200000 Total energy: -544.831324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.831324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.234150 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.020 local terms energy: -154.279518 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.772 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: 392 Temperature: 1.250000 Total energy: -542.198892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513192 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.002 local terms energy: -149.960879 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -534.496445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.496445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.329921 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.009 local terms energy: -145.919857 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -49.208 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -465.612669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.612669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.825853 (E_RNA) where: Base-Base interactions energy: -356.331 where: short stacking energy: -126.392 Base-Backbone interact. energy: -0.810 local terms energy: -110.685018 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -39.136 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -581.954798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.954798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110817 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.002 local terms energy: -156.885850 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -585.981927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.120031 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.001 local terms energy: -167.235426 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -569.842976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246375 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.001 local terms energy: -155.586945 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -50.265 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -569.337895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.337895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573476 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.156 local terms energy: -159.631566 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -47.308 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -554.227411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330556 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -157.213 Base-Backbone interact. energy: 2.183 local terms energy: -155.628793 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -548.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.665448 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.003 local terms energy: -155.163344 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.003 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -552.934012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372352 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.007 local terms energy: -159.391127 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.096 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -521.388813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.388813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.696184 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.002 local terms energy: -140.623777 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -539.593222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.593222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877833 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.002 local terms energy: -147.868366 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -474.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.765652 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -135.029 Base-Backbone interact. energy: 1.474 local terms energy: -118.120178 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -591.961056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.086677 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.003 local terms energy: -169.548000 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.222 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: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -573.777527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131038 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.477 local terms energy: -153.561914 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -575.444036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.444036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728321 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.587 local terms energy: -166.503189 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.096 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -569.567734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686869 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.043 local terms energy: -157.096238 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -563.032905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.032905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787378 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.002 local terms energy: -151.666984 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -51.992 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: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -546.977775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.398285 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.001 local terms energy: -148.303150 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -48.693 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -554.126633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895178 (E_RNA) where: Base-Base interactions energy: -398.533 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.287 local terms energy: -156.075139 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.879 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -537.859377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323211 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.002 local terms energy: -140.980298 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -472.516116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148809 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -129.187 Base-Backbone interact. energy: 0.298 local terms energy: -132.168463 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -38.960 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -518.120570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.120570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.816266 (E_RNA) where: Base-Base interactions energy: -383.906 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.160 local terms energy: -134.749999 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -47.260 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -590.157832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.451295 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -176.248273 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.598 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -583.483511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616719 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.000 local terms energy: -163.690631 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -572.683054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887283 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.123 local terms energy: -153.160752 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -50.278 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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -570.740726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383976 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.001 local terms energy: -166.163376 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -561.114493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.114493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741485 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.001 local terms energy: -160.995505 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.185 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -553.262006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593695 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.042 local terms energy: -148.340499 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -545.518979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.518979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620662 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.002 local terms energy: -151.961359 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -526.585691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.585691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219266 (E_RNA) where: Base-Base interactions energy: -378.831 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.001 local terms energy: -149.387160 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -48.241 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -461.753854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.753854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.025064 (E_RNA) where: Base-Base interactions energy: -334.125 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.236 local terms energy: -130.663525 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -518.361806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.361806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.734412 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.533 local terms energy: -126.924736 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -589.211502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.745000 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.007 local terms energy: -166.550385 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.878 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -582.726981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200883 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -166.001418 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -49.399 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: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -575.065029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346959 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.001 local terms energy: -166.275903 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -568.205799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882170 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.157 local terms energy: -151.723329 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.848 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -554.554430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.843755 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.122 local terms energy: -142.292544 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.866676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.475273 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.004 local terms energy: -158.189941 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.115 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -547.626477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.626477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.988280 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.289 local terms energy: -148.882673 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -542.704324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.704324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595458 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.002 local terms energy: -147.478182 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.752 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -499.760571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.760571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.999929 (E_RNA) where: Base-Base interactions energy: -373.034 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.065 local terms energy: -129.070799 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -470.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.630582 (E_RNA) where: Base-Base interactions energy: -349.376 where: short stacking energy: -131.509 Base-Backbone interact. energy: -1.276 local terms energy: -124.978141 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -590.500184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678679 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.006 local terms energy: -165.760873 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.726 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -584.286817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588589 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.320 local terms energy: -161.090194 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.243 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -566.111365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284224 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.000 local terms energy: -148.630398 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.779 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -570.503349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.898339 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.001 local terms energy: -163.579296 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -558.105975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332886 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.124 local terms energy: -157.451644 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -557.332793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.332793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632554 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.005 local terms energy: -151.542795 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -49.381 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -528.138528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.138528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.911952 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.285 local terms energy: -130.315557 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -50.606 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -538.431662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.431662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276613 (E_RNA) where: Base-Base interactions energy: -386.032 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.007 local terms energy: -153.237281 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -45.057 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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -517.592762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.592762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.520508 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.001 local terms energy: -138.873725 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -474.012939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.012939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.700414 (E_RNA) where: Base-Base interactions energy: -360.118 where: short stacking energy: -130.002 Base-Backbone interact. energy: -1.047 local terms energy: -113.536104 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -36.686 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -584.522527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788312 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.003 local terms energy: -168.472502 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -583.380242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549499 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.013 local terms energy: -161.843649 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -578.173690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064494 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.043 local terms energy: -159.926467 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -47.401 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -568.198511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588995 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.121 local terms energy: -152.193338 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -45.446 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -563.583407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.583407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.696899 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.004 local terms energy: -153.771411 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.561 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -556.966417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680939 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.002 local terms energy: -146.275275 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.444 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -540.670687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.670687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917929 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.004 local terms energy: -138.576561 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -532.308410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.308410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560836 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.011 local terms energy: -133.336797 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -468.501587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.725814 (E_RNA) where: Base-Base interactions energy: -341.940 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.535 local terms energy: -129.250958 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 3.224 (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: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -515.201750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.201750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056398 (E_RNA) where: Base-Base interactions energy: -378.121 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.053 local terms energy: -138.067905 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -584.581136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.581136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775145 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.000 local terms energy: -166.132563 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -581.587522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.829605 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.000 local terms energy: -151.854273 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -568.232066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.527161 (E_RNA) where: Base-Base interactions energy: -408.799 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.001 local terms energy: -159.727579 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -556.325122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.325122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205821 (E_RNA) where: Base-Base interactions energy: -406.122 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.317 local terms energy: -150.767287 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.194 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -564.999055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070803 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.041 local terms energy: -158.114026 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.179 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -557.040031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.040031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.376600 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.579 local terms energy: -147.566179 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -548.592846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.932560 (E_RNA) where: Base-Base interactions energy: -404.510 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.003 local terms energy: -144.419490 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.745 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -526.667508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.667508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.043628 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.166 local terms energy: -135.940249 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -46.707 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: 399 Temperature: 1.300000 Total energy: -469.265744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.265744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.368090 (E_RNA) where: Base-Base interactions energy: -358.053 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.168 local terms energy: -112.146806 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -494.323982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.323982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.851775 (E_RNA) where: Base-Base interactions energy: -361.247 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.010 local terms energy: -133.662053 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.528 (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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -578.602401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.725552 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.001 local terms energy: -161.838734 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -578.470726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.470726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753832 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.210 local terms energy: -157.605903 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.420 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -577.540696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023400 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.241 local terms energy: -157.946831 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.662 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: 400 Temperature: 1.050000 Total energy: -564.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472834 (E_RNA) where: Base-Base interactions energy: -403.241 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.125 local terms energy: -161.107549 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -552.864694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.864694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082460 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.024 local terms energy: -142.956441 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -546.930422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416596 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.243 local terms energy: -158.167834 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -51.929 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -533.599427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.492694 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.015 local terms energy: -142.789860 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -47.454 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -542.764822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.764822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092660 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.088 local terms energy: -144.958738 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -517.097129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.097129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739722 (E_RNA) where: Base-Base interactions energy: -386.180 where: short stacking energy: -143.885 Base-Backbone interact. energy: 0.426 local terms energy: -132.728539 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -444.703229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.703229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.894325 (E_RNA) where: Base-Base interactions energy: -331.780 where: short stacking energy: -121.209 Base-Backbone interact. energy: 2.376 local terms energy: -118.490004 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -580.323360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451580 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -162.380416 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -580.982705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075492 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.159 local terms energy: -159.840844 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.384 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -577.326033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564243 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -154.167832 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.126 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: 401 Temperature: 1.050000 Total energy: -567.432537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.579939 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.001 local terms energy: -153.196003 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -555.496775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653639 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.001 local terms energy: -140.578977 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -557.112587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248203 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.008 local terms energy: -155.511574 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -534.049019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702200 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.046 local terms energy: -140.524151 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -45.983 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: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -522.498447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.498447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995691 (E_RNA) where: Base-Base interactions energy: -380.528 where: short stacking energy: -132.684 Base-Backbone interact. energy: 0.629 local terms energy: -143.096304 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -44.646 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -528.891950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.354185 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.011 local terms energy: -146.484213 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -49.938 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -424.827663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.827663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.626096 (E_RNA) where: Base-Base interactions energy: -312.598 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.906 local terms energy: -114.121805 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -583.387139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803177 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.123 local terms energy: -174.791856 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -574.916726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.916726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113511 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.002 local terms energy: -146.394239 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.697 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -574.754363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015895 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.004 local terms energy: -159.196905 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -566.460231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930498 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.004 local terms energy: -157.951774 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.260 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -559.789702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286162 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.041 local terms energy: -158.035218 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.347 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: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -551.880485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245141 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.278 local terms energy: -147.216949 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -517.921915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.921915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.457961 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.116 local terms energy: -130.345710 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -531.961519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.961519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291341 (E_RNA) where: Base-Base interactions energy: -397.974 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.010 local terms energy: -134.306965 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -455.133321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.133321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.570309 (E_RNA) where: Base-Base interactions energy: -328.621 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.782 local terms energy: -128.166866 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -518.934358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741567 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.001 local terms energy: -147.620030 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -48.293 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -581.649043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050553 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.001 local terms energy: -155.808047 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -578.224695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518223 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.007 local terms energy: -168.681678 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -566.781828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.781828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513657 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.001 local terms energy: -160.095256 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -568.587001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851248 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.002 local terms energy: -150.930298 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.059 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -558.963625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.963625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155786 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.002 local terms energy: -150.143569 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.948 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: 403 Temperature: 1.150000 Total energy: -557.209186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259766 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.001 local terms energy: -154.929090 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -52.304 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -522.682577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.682577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344058 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.224 local terms energy: -137.087290 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -534.815621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.815621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837498 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.294 local terms energy: -147.407658 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -421.283016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.283016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.765976 (E_RNA) where: Base-Base interactions energy: -310.240 where: short stacking energy: -111.516 Base-Backbone interact. energy: 1.377 local terms energy: -120.902658 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 8.483 (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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -528.657327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.657327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.344078 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -150.239 Base-Backbone interact. energy: 1.516 local terms energy: -145.849369 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -585.659386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.659386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907515 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.000 local terms energy: -170.237114 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -577.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652145 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.003 local terms energy: -160.190606 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -575.828788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199256 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.246 local terms energy: -161.612500 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -50.767 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: 404 Temperature: 1.050000 Total energy: -562.651537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277702 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.002 local terms energy: -152.941147 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.071 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -555.759946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.759946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883323 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.001 local terms energy: -156.985612 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -555.747813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.747813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.388111 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.243 local terms energy: -147.627618 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -543.021011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.021011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.364767 (E_RNA) where: Base-Base interactions energy: -394.340 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.218 local terms energy: -148.806814 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -506.594056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.594056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.930257 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.770 local terms energy: -137.832684 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -45.044 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: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -539.883449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436664 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.004 local terms energy: -148.387685 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -461.382542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.331004 (E_RNA) where: Base-Base interactions energy: -344.478 where: short stacking energy: -122.314 Base-Backbone interact. energy: 0.654 local terms energy: -119.780956 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -586.125719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883697 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.005 local terms energy: -170.000801 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.587 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: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -576.181873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433634 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.001 local terms energy: -163.743474 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -572.033524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.033524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280726 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.001 local terms energy: -152.608770 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -567.483342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.483342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.955843 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.000 local terms energy: -152.117835 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.774 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: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -551.896372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.896372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227589 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.044 local terms energy: -152.772979 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -562.953050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277271 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.001 local terms energy: -160.891162 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.628 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -540.910351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.645574 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.001 local terms energy: -148.752277 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -51.411 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -530.927737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.634668 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.000 local terms energy: -142.450634 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -50.034 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -521.198483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.198483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.647997 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.682 local terms energy: -134.267305 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -43.661 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -454.371562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.371562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.835600 (E_RNA) where: Base-Base interactions energy: -339.941 where: short stacking energy: -126.275 Base-Backbone interact. energy: 1.013 local terms energy: -118.907028 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 3.464 (S_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: 406 Temperature: 0.900000 Total energy: -587.069474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.069474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147646 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.000 local terms energy: -167.465583 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -580.730024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196837 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.242 local terms energy: -160.968530 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.035 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -567.264818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.077899 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.622 local terms energy: -155.932837 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.093 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -569.157732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348986 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.005 local terms energy: -157.769608 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.915 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -558.678927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.678927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976468 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.003 local terms energy: -151.137119 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -48.980 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -546.875757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356128 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -155.354 Base-Backbone interact. energy: 0.604 local terms energy: -138.998922 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -548.029106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.511345 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.001 local terms energy: -147.945944 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -46.984 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -543.568368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964013 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.119 local terms energy: -142.904260 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -514.271444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.271444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.492025 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.397 local terms energy: -133.473665 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -468.185859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.185859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.275692 (E_RNA) where: Base-Base interactions energy: -338.100 where: short stacking energy: -126.546 Base-Backbone interact. energy: 1.367 local terms energy: -133.542262 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -581.081758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.081758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277245 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.959556 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -46.706 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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -575.880550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.880550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109527 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.244 local terms energy: -152.016670 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -49.607 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: 407 Temperature: 1.000000 Total energy: -564.877103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302044 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -155.886382 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.450 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -561.914340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230142 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.001 local terms energy: -155.551360 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.624 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -561.967267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402705 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.019 local terms energy: -162.141993 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -557.227533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440756 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.001 local terms energy: -151.074806 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.416 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -559.848188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.091278 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.168 local terms energy: -157.131602 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -543.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.173589 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.012 local terms energy: -142.346825 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.975 (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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -511.297190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.297190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.816840 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.044 local terms energy: -132.190420 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -49.196 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -466.866875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.866875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.651458 (E_RNA) where: Base-Base interactions energy: -354.434 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.926 local terms energy: -114.291695 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -584.723917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.902981 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.041 local terms energy: -161.087995 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -577.988511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175452 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.123 local terms energy: -166.044014 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -569.999730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.999730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062000 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.001 local terms energy: -157.167253 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -556.975635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241970 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.004 local terms energy: -149.656228 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.077 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -563.315222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.315222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549474 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.769428 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -541.086452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.398180 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.011 local terms energy: -126.866426 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -50.190 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -547.550473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.550473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765944 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.003 local terms energy: -151.265471 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -532.226468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.226468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892515 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.642 local terms energy: -145.315630 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -520.407481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623691 (E_RNA) where: Base-Base interactions energy: -387.141 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.019 local terms energy: -133.463845 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.449 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -444.436281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.436281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.612120 (E_RNA) where: Base-Base interactions energy: -340.089 where: short stacking energy: -121.935 Base-Backbone interact. energy: 1.387 local terms energy: -106.910601 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -35.460 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -591.236599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356581 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.001 local terms energy: -169.808447 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -51.066 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -581.796392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.796392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044452 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.002 local terms energy: -160.766476 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.326 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: 409 Temperature: 1.000000 Total energy: -577.237100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878061 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.001 local terms energy: -163.507332 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.386 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -562.731191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.731191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840783 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.003 local terms energy: -142.303289 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -554.113742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.113742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859137 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.031 local terms energy: -147.536802 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -47.793 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -563.656580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.898378 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -163.344 Base-Backbone interact. energy: 0.324 local terms energy: -150.732596 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -549.748756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149442 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.015 local terms energy: -161.012109 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.391 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -531.139046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.643428 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.006 local terms energy: -139.221711 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -521.580676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.580676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795301 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.001 local terms energy: -139.659434 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -461.456701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.272056 (E_RNA) where: Base-Base interactions energy: -326.183 where: short stacking energy: -121.985 Base-Backbone interact. energy: 0.873 local terms energy: -138.962371 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -584.505343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687543 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.000 local terms energy: -163.479080 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -576.500610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.500610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.799500 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.003 local terms energy: -162.689661 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.850 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -568.958288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.482833 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.123 local terms energy: -148.533763 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -569.956399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206880 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.002 local terms energy: -158.082178 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.448 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -561.834681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433262 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.000 local terms energy: -160.671343 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -541.442811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.442811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.031372 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.020 local terms energy: -141.475754 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.351 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -559.536950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122023 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.001 local terms energy: -160.087425 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.592 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -529.183893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.183893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.444788 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.002 local terms energy: -135.368735 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -515.360587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.360587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.405863 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.005 local terms energy: -137.034164 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -456.689358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.689358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.091404 (E_RNA) where: Base-Base interactions energy: -336.229 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.595 local terms energy: -125.267778 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -587.264532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420922 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.156 local terms energy: -167.005279 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -576.664390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.664390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941540 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.018 local terms energy: -162.261637 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.351 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -567.795043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361773 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.354 local terms energy: -151.768586 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.607 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -573.282814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.282814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809016 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.003 local terms energy: -155.733755 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -561.047101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612575 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.005 local terms energy: -151.328963 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.787 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: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -566.341750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.823233 (E_RNA) where: Base-Base interactions energy: -403.781 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.001 local terms energy: -163.130387 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -543.952920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898848 (E_RNA) where: Base-Base interactions energy: -400.091 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.044 local terms energy: -144.763478 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.721 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -531.200994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.620607 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.001 local terms energy: -144.205245 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -46.897 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -531.958619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.958619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.187556 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.045 local terms energy: -141.305608 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -46.519 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: 411 Temperature: 1.350000 Total energy: -476.042433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.042433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.665064 (E_RNA) where: Base-Base interactions energy: -348.754 where: short stacking energy: -130.713 Base-Backbone interact. energy: 2.772 local terms energy: -135.683092 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -586.070390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147450 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.242 local terms energy: -161.744309 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.077 (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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -584.908998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980314 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.575 local terms energy: -157.655021 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.071 (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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -579.572094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974082 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.001 local terms energy: -162.324064 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -562.865697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294679 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.007 local terms energy: -160.377210 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -553.567391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.567391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959883 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.001 local terms energy: -145.479341 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.172 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -559.213586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.213586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.559118 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.211 local terms energy: -157.505012 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.029 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -543.920665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.920665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.299755 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.004 local terms energy: -143.489521 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.369 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -538.884958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.884958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284237 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.002 local terms energy: -143.018997 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -525.471468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.471468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783162 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.156 local terms energy: -131.344528 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -505.552514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.552514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.917912 (E_RNA) where: Base-Base interactions energy: -362.812 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.384 local terms energy: -142.721609 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -40.280 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -592.847321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976711 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.514943 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -570.998196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.998196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227098 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.001 local terms energy: -147.256214 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -567.388010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168103 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.042 local terms energy: -155.165481 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -568.889733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.889733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330966 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.001 local terms energy: -156.878910 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -558.328396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931356 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.240 local terms energy: -147.493078 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.555 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -543.812033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084239 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.001 local terms energy: -149.775149 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.108 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -549.497532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.497532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871031 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.150 local terms energy: -155.710999 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -48.619 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -528.740697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323081 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.002 local terms energy: -133.490545 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -538.130952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.537882 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.002 local terms energy: -137.567102 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -49.426 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -466.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.920340 (E_RNA) where: Base-Base interactions energy: -342.417 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.625 local terms energy: -127.878491 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -585.547614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.670589 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.290 local terms energy: -164.223309 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.055 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -582.572508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837269 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.001 local terms energy: -160.939617 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.068 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -572.276606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.795092 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.245 local terms energy: -150.697329 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -50.371 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -567.206147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362760 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.003 local terms energy: -145.729927 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -564.450525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942272 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.001 local terms energy: -163.463783 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -46.815 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -571.315154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386257 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.002 local terms energy: -157.873453 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -49.484 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -550.113150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326821 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.004 local terms energy: -143.393260 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -545.289159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.289159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432576 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.004 local terms energy: -146.574833 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -515.758154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.758154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.966310 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.631 local terms energy: -132.708867 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -451.932269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.932269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.195178 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -114.431 Base-Backbone interact. energy: -2.134 local terms energy: -131.441905 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -580.752897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207538 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.003 local terms energy: -158.524852 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -575.977652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.394263 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.002 local terms energy: -161.468952 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -579.975293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381726 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.000 local terms energy: -150.662899 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -563.438628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.438628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559330 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.001 local terms energy: -148.238538 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -558.059407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.059407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.252100 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.370 local terms energy: -140.896703 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.766 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: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -552.675532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.675532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113813 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.003 local terms energy: -149.346817 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.418 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -543.860282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849357 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.015 local terms energy: -148.897510 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -542.646229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.238100 (E_RNA) where: Base-Base interactions energy: -390.941 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.003 local terms energy: -152.293844 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -508.895753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.895753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.251806 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.007 local terms energy: -135.617150 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -476.364058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.364058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160211 (E_RNA) where: Base-Base interactions energy: -356.977 where: short stacking energy: -134.195 Base-Backbone interact. energy: -1.723 local terms energy: -124.460964 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 6.796 (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: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -583.992302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392795 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -163.319291 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -581.934388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239666 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.002 local terms energy: -157.493485 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -570.737333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812893 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.003 local terms energy: -157.468827 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -556.081919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500012 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.011 local terms energy: -150.471526 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -566.249625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666560 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.528081 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -557.039377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591451 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.000 local terms energy: -147.069781 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -50.493 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: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -545.290689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.809427 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.015 local terms energy: -144.967952 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -547.397446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.397446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900990 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.003 local terms energy: -148.852217 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -520.876320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.876320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.395143 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.023 local terms energy: -135.820963 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.816 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: 416 Temperature: 1.350000 Total energy: -484.695957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.702836 (E_RNA) where: Base-Base interactions energy: -352.732 where: short stacking energy: -128.406 Base-Backbone interact. energy: -1.203 local terms energy: -131.767353 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -575.983673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287120 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -157.599502 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -582.026715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.026715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354449 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.001 local terms energy: -160.252527 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.895 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -569.995035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.179775 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.002 local terms energy: -159.247550 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -569.339607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.339607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964624 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.002 local terms energy: -156.123639 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -555.043766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.361259 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.291 local terms energy: -143.261810 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -47.226 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -553.408428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.408428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.688055 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.158 local terms energy: -145.915590 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.054 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -540.603832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047832 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.415 local terms energy: -142.778243 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -47.713 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: 417 Temperature: 1.250000 Total energy: -532.427812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.997939 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.010 local terms energy: -140.462891 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.993 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -526.120597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.822434 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.397 local terms energy: -135.529504 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -44.992 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -463.551485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.551485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.125828 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.587 local terms energy: -124.905934 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -594.322243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567184 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.001 local terms energy: -160.937500 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.680 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -573.960891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.101578 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.001 local terms energy: -151.129781 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.804 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -575.808030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.808030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955462 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.000 local terms energy: -153.190232 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -51.946 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -560.072223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361149 (E_RNA) where: Base-Base interactions energy: -402.215 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.009 local terms energy: -158.136965 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -563.242734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706206 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.455 local terms energy: -156.194311 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -555.688830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.688830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747096 (E_RNA) where: Base-Base interactions energy: -400.623 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.280 local terms energy: -155.844075 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -548.969588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.969588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.216572 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.588 local terms energy: -143.829092 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -527.461255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.461255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648735 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.164 local terms energy: -137.578828 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -535.077529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.077529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.451927 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.005 local terms energy: -143.143553 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -479.945030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.945030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.748443 (E_RNA) where: Base-Base interactions energy: -347.073 where: short stacking energy: -127.495 Base-Backbone interact. energy: -0.099 local terms energy: -134.575928 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -583.234519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437279 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.008 local terms energy: -163.002797 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -52.223 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: 419 Temperature: 0.950000 Total energy: -582.336811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.676861 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.000 local terms energy: -163.938281 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.630 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: 419 Temperature: 1.000000 Total energy: -561.818740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408317 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.001 local terms energy: -163.668364 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.071 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -563.578730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852199 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.000 local terms energy: -151.423369 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -562.871638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164690 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.022 local terms energy: -153.746840 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -544.332077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569973 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.002 local terms energy: -143.945767 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -549.439585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.439585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878978 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.004 local terms energy: -142.252958 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -49.170 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -537.763865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.205105 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.003 local terms energy: -147.402227 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.332 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -513.139216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.139216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612691 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.107 local terms energy: -125.447491 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -44.083 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -482.338028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.338028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.207459 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -130.395 Base-Backbone interact. energy: -0.678 local terms energy: -127.358373 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -43.025 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -585.798107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310883 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.001 local terms energy: -170.183722 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.881 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -571.778202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.778202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012157 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.157 local terms energy: -157.512915 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -575.832755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.994946 (E_RNA) where: Base-Base interactions energy: -409.906 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.000 local terms energy: -166.266069 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -560.760374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.760374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.297485 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.003 local terms energy: -155.135486 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.512 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -556.267018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.267018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843707 (E_RNA) where: Base-Base interactions energy: -395.959 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.002 local terms energy: -161.547351 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -555.665806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524689 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.413 local terms energy: -148.349968 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -550.718659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986375 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.003 local terms energy: -147.403783 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -48.797 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -549.129981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.513516 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.043 local terms energy: -148.443196 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -49.734 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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -486.957605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229627 (E_RNA) where: Base-Base interactions energy: -363.207 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.124 local terms energy: -124.898696 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -493.061680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.061680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.615809 (E_RNA) where: Base-Base interactions energy: -357.201 where: short stacking energy: -130.041 Base-Backbone interact. energy: -0.049 local terms energy: -136.365857 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -44.990 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -589.401266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.401266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839395 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.001 local terms energy: -163.819168 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -48.052 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -583.926594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988936 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.000 local terms energy: -158.018038 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -569.730397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.730397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117851 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.142459 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.770 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: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -560.995411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211901 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.045 local terms energy: -155.851259 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -49.613 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -551.848342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.848342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248326 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.015 local terms energy: -149.387139 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -46.095 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -553.269819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.269819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642871 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.001 local terms energy: -155.392113 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -547.709394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.709394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.059757 (E_RNA) where: Base-Base interactions energy: -398.738 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.001 local terms energy: -150.321078 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -544.955266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.955266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035949 (E_RNA) where: Base-Base interactions energy: -397.796 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.001 local terms energy: -147.237993 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -489.741909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.741909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200145 (E_RNA) where: Base-Base interactions energy: -373.037 where: short stacking energy: -143.754 Base-Backbone interact. energy: -1.340 local terms energy: -115.823253 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -36.136 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -514.221135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.204953 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.001 local terms energy: -123.994039 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -579.615967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331739 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.001 local terms energy: -164.956755 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.288 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -587.883304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240487 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.575 local terms energy: -166.818426 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.157 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -572.035636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514285 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.001 local terms energy: -152.738989 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -572.018501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.018501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.380468 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.003 local terms energy: -164.631850 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.553 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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -567.640559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206884 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.001 local terms energy: -154.187936 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -564.139108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005896 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.042 local terms energy: -159.201228 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.967 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -538.454813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.717374 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.003 local terms energy: -137.377989 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -49.770 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -539.557200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.139389 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.241 local terms energy: -144.490451 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -46.557 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: 422 Temperature: 1.300000 Total energy: -528.613638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.613638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.369985 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -145.670 Base-Backbone interact. energy: 0.191 local terms energy: -134.259883 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -450.862556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.862556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.568557 (E_RNA) where: Base-Base interactions energy: -338.434 where: short stacking energy: -126.660 Base-Backbone interact. energy: -1.110 local terms energy: -117.025260 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -592.581037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.581037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755985 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.157 local terms energy: -172.775611 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -50.301 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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -577.192983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.192983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588059 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.001 local terms energy: -155.069004 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -48.553 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -568.852711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.852711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097242 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.243 local terms energy: -155.248034 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -569.124960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578095 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.413 local terms energy: -158.320644 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.779 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -549.999810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.999810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.150540 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.042 local terms energy: -149.490862 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -547.922444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396336 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.160 local terms energy: -152.348508 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.978 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: 423 Temperature: 1.200000 Total energy: -552.822134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.286389 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.001 local terms energy: -151.370856 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -542.105835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.105835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586529 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.213 local terms energy: -148.233313 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -50.217 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -528.957608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.957608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474241 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.576 local terms energy: -146.443707 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -47.812 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -443.952171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.952171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.013137 (E_RNA) where: Base-Base interactions energy: -337.855 where: short stacking energy: -113.102 Base-Backbone interact. energy: 1.062 local terms energy: -108.219859 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -593.081821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.510360 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.000 local terms energy: -168.487234 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -52.011 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -581.369431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610299 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.001 local terms energy: -165.381733 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.057 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -575.544040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.544040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861935 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.123 local terms energy: -160.632266 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -567.038967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173313 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.123 local terms energy: -158.242728 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.844 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -550.011822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.769962 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.001 local terms energy: -146.670878 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -46.083 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -551.467030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.467030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913102 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.005 local terms energy: -159.363797 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -547.686564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.686564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.914121 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.169 local terms energy: -146.539535 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -543.306127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.306127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963047 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.157 local terms energy: -145.035989 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.431 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: 424 Temperature: 1.300000 Total energy: -520.054803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856708 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.297 local terms energy: -137.446370 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -44.288 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: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -472.463298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.871014 (E_RNA) where: Base-Base interactions energy: -338.604 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.556 local terms energy: -135.710834 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -589.615957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144748 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.360 local terms energy: -165.046968 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -51.059 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -587.575889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.575889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955593 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.005 local terms energy: -168.255554 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -52.430 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -574.966119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.966119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263752 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.003 local terms energy: -150.321131 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.711 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -562.172422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.478268 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.000 local terms energy: -155.957380 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -555.796549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.796549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013338 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.125 local terms energy: -148.760175 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.990 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -556.989137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.989137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422657 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.282 local terms energy: -158.342571 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -545.785777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.385636 (E_RNA) where: Base-Base interactions energy: -394.101 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.042 local terms energy: -152.242495 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.586 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -549.809394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.809394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184783 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.000 local terms energy: -156.984927 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.862 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -520.241769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.805947 (E_RNA) where: Base-Base interactions energy: -371.317 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.159 local terms energy: -149.329596 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.588 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -489.923205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.923205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463487 (E_RNA) where: Base-Base interactions energy: -362.835 where: short stacking energy: -133.036 Base-Backbone interact. energy: -0.327 local terms energy: -127.300841 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -38.581 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: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -592.177949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453698 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.001 local terms energy: -162.439419 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.257 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -582.503779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899409 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.000 local terms energy: -164.599294 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -578.024662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.344328 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.002 local terms energy: -162.871126 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -560.257497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.257497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351289 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.008 local terms energy: -149.410125 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -555.114763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.758115 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.034 local terms energy: -150.999958 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -553.559531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.559531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831962 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.055 local terms energy: -150.003180 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -540.928725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.647692 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.054 local terms energy: -144.756449 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -548.950053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457610 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.124 local terms energy: -149.142438 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -530.172010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.172010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742299 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.001 local terms energy: -141.377205 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -494.376555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.376555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.806163 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -137.363 Base-Backbone interact. energy: 1.902 local terms energy: -121.715381 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -594.030963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225968 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.004 local terms energy: -169.055931 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -573.500439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637128 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -154.231526 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -577.411633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899817 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.001 local terms energy: -165.205057 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -50.850 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -559.211166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417578 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.020 local terms energy: -139.337260 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -573.162764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227352 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.001 local terms energy: -158.423452 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -553.966399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021175 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.003 local terms energy: -148.420841 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -535.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.998779 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.005 local terms energy: -139.985148 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -45.819 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -544.045304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.045304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324590 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.000 local terms energy: -156.446426 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -50.845 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -518.083916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.776991 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.012 local terms energy: -138.748695 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -49.025 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -482.796697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.919790 (E_RNA) where: Base-Base interactions energy: -352.538 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.324 local terms energy: -133.057939 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -578.344700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555522 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.241 local terms energy: -158.299988 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -570.606168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794447 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.861 local terms energy: -156.922425 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.958 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -567.217802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.436808 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.011 local terms energy: -153.508067 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.861 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -570.602039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.602039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.872956 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.001 local terms energy: -154.165668 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -562.548367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903913 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.000 local terms energy: -151.973706 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -555.026773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.543060 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.001 local terms energy: -155.527713 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.771 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -534.884672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.884672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029312 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.018 local terms energy: -146.431998 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.364 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -532.686634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.686634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.003152 (E_RNA) where: Base-Base interactions energy: -392.986 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.003 local terms energy: -140.014590 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.067 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -486.036276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.690786 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -135.187 Base-Backbone interact. energy: 1.046 local terms energy: -120.468994 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -524.034748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.034748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.480295 (E_RNA) where: Base-Base interactions energy: -377.048 where: short stacking energy: -148.053 Base-Backbone interact. energy: 0.155 local terms energy: -147.587186 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.527 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -583.942016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192930 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.001 local terms energy: -166.179703 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -567.460814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621241 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.012 local terms energy: -149.458672 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -566.793555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.793555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056118 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.806 local terms energy: -154.060330 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -568.156520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491136 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.002 local terms energy: -156.374857 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -561.735030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.735030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069038 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.123 local terms energy: -156.834140 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -551.678002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.399761 (E_RNA) where: Base-Base interactions energy: -399.111 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.001 local terms energy: -153.288011 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.580 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -541.846770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836783 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.018 local terms energy: -149.065446 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -506.932906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.932906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.316407 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -137.933 Base-Backbone interact. energy: 1.461 local terms energy: -129.419462 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -37.700 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -527.518697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.518697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.208289 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.002 local terms energy: -137.163178 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -536.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357541 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.300 local terms energy: -148.157037 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -47.919 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -591.731078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074551 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.003 local terms energy: -164.042725 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -576.513626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693098 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -163.167 Base-Backbone interact. energy: 0.096 local terms energy: -160.203290 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.038 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -570.247142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452829 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.004 local terms energy: -154.835552 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -566.238122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378877 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.044 local terms energy: -149.620523 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -50.067 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -556.711798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.711798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887259 (E_RNA) where: Base-Base interactions energy: -409.146 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.001 local terms energy: -147.740065 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -547.942956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.429169 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.002 local terms energy: -144.425421 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.911 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -544.154301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.154301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718733 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.013 local terms energy: -143.777236 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.553 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: 430 Temperature: 1.250000 Total energy: -492.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124375 (E_RNA) where: Base-Base interactions energy: -378.241 where: short stacking energy: -144.059 Base-Backbone interact. energy: 4.117 local terms energy: -118.999774 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -39.522 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -533.004144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.858750 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.001 local terms energy: -148.628889 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -522.225470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.225470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.484507 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.054 local terms energy: -133.257846 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -594.511754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.511754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772000 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.008 local terms energy: -172.796398 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -572.580339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771454 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.051 local terms energy: -157.370751 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -569.086404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708689 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.064 local terms energy: -158.125279 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -574.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.947903 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.281 local terms energy: -153.056783 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -551.727477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.727477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.418792 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.001 local terms energy: -154.496791 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -549.541768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.541768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250062 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.013 local terms energy: -154.808459 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -50.138 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -542.400988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.995391 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.008 local terms energy: -143.061958 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -48.894 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: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -532.323488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.323488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.743925 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.634 local terms energy: -141.061486 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.984 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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -464.213707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.213707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.720375 (E_RNA) where: Base-Base interactions energy: -352.310 where: short stacking energy: -136.244 Base-Backbone interact. energy: 1.529 local terms energy: -116.939190 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -523.355780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.355780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318565 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.240 local terms energy: -136.923298 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -587.445286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.445286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833531 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.001 local terms energy: -164.186861 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -572.439769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145147 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.009 local terms energy: -165.506420 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -48.783 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -573.891071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.845035 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.122 local terms energy: -162.040529 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -556.295700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552652 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.005 local terms energy: -144.947667 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -560.437821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611984 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.011 local terms energy: -160.740150 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.437 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: 432 Temperature: 1.150000 Total energy: -557.711534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.915406 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.043 local terms energy: -145.353986 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.842 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -538.292235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.292235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520973 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.048 local terms energy: -130.304660 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -48.348 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -532.744440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.744440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187196 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.037 local terms energy: -141.944470 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -45.606 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -523.950114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.950114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.897998 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.310 local terms energy: -128.760228 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -47.359 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: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -454.414465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.414465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.625421 (E_RNA) where: Base-Base interactions energy: -337.553 where: short stacking energy: -115.035 Base-Backbone interact. energy: 5.580 local terms energy: -124.652117 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -584.966999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627108 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.000 local terms energy: -170.120338 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -586.453970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796968 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.003 local terms energy: -166.110589 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -576.416131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076280 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.012 local terms energy: -158.960140 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.614 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -565.947083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.947083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559532 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.315 local terms energy: -155.512255 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -46.976 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -566.911979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196421 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.003 local terms energy: -155.499760 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -547.159262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660676 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.050 local terms energy: -151.566343 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.184 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -540.887801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.466337 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.079 local terms energy: -146.790067 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -530.871967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.550930 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.078 local terms energy: -137.691844 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.971 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -525.759394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.759394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.070343 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -146.578 Base-Backbone interact. energy: 1.247 local terms energy: -145.992945 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -456.736222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.736222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.002223 (E_RNA) where: Base-Base interactions energy: -340.351 where: short stacking energy: -127.216 Base-Backbone interact. energy: 3.763 local terms energy: -122.414515 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -586.455099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796786 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.002 local terms energy: -160.895752 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.083 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -572.059775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.059775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489206 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.033 local terms energy: -161.905584 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -565.197498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.197498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677914 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.004 local terms energy: -155.878956 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.197 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: 434 Temperature: 1.050000 Total energy: -559.637650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176512 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.009 local terms energy: -155.769665 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -51.058 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -558.035448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.035448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.448484 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.460 local terms energy: -155.270664 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.483 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -562.113626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251963 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.002 local terms energy: -149.228979 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -46.909 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -531.500469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.500469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.289738 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.011 local terms energy: -143.564096 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -541.752601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.752601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.229653 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.240 local terms energy: -141.171387 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -45.834 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -511.613758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.613758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.827661 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.130 local terms energy: -128.836277 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -462.753971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.753971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.122543 (E_RNA) where: Base-Base interactions energy: -351.336 where: short stacking energy: -131.244 Base-Backbone interact. energy: 1.310 local terms energy: -114.097227 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -589.168751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875695 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.282 local terms energy: -169.307981 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.408 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -589.255871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.255871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285561 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.005 local terms energy: -166.414355 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -571.427791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808215 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.045 local terms energy: -156.110706 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -48.668 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: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -552.920413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609230 (E_RNA) where: Base-Base interactions energy: -398.513 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.012 local terms energy: -155.084114 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -552.956295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.956295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195276 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.290 local terms energy: -149.164518 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.978 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -565.657000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373651 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.005 local terms energy: -152.554944 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.942 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: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -540.406825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.664210 (E_RNA) where: Base-Base interactions energy: -393.485 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.126 local terms energy: -147.052276 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -532.732847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.732847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.943666 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.061 local terms energy: -128.638038 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -43.201 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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -527.119116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.119116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.814437 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.217 local terms energy: -135.742112 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -47.027 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -474.353223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.293053 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -125.865 Base-Backbone interact. energy: -0.504 local terms energy: -130.260624 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -584.296720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.477227 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -162.916604 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.617 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -583.540896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717319 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.000 local terms energy: -155.105868 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -568.884701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018237 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.003 local terms energy: -152.197758 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.882 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -564.348185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515834 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.262 local terms energy: -156.390919 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -553.319082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786673 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.010 local terms energy: -154.769079 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.179 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -549.387625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620023 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.005 local terms energy: -145.516116 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -541.779191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.779191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.323679 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.001 local terms energy: -151.446365 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -498.563814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.563814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.022625 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.111 local terms energy: -123.668853 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -43.128 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -537.617095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.617095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.979307 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.001 local terms energy: -142.159658 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -473.607111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.607111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.650804 (E_RNA) where: Base-Base interactions energy: -348.625 where: short stacking energy: -131.044 Base-Backbone interact. energy: 1.477 local terms energy: -128.502003 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -591.072199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421933 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.043 local terms energy: -167.300058 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.277 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: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -583.440681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054272 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.000 local terms energy: -171.751134 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -565.568180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897734 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.019 local terms energy: -154.685453 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -566.860325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090479 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.010 local terms energy: -155.951909 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -51.709 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -561.808059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130863 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.002 local terms energy: -156.448614 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -46.531 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: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -545.783509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971438 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.008 local terms energy: -153.613657 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -545.844909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.920071 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.001 local terms energy: -134.992799 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.183 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -516.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.964901 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.067 local terms energy: -144.671095 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -516.580952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.966482 (E_RNA) where: Base-Base interactions energy: -378.646 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.001 local terms energy: -138.319893 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -46.652 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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -468.146106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.146106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.748543 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.189 local terms energy: -136.843271 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.854 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -593.165876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481408 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.000 local terms energy: -171.334029 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -53.213 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -573.986785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.997713 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.001 local terms energy: -162.694024 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -45.849 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -566.424494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729212 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.002 local terms energy: -155.227690 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -554.654327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.654327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838528 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -161.378 Base-Backbone interact. energy: 1.913 local terms energy: -150.937587 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.230 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: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -565.815375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.096435 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.001 local terms energy: -159.146232 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -49.187 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -555.456444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.456444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572455 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.003 local terms energy: -147.526461 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -514.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617985 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.004 local terms energy: -133.150973 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -41.847 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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -535.763573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320995 (E_RNA) where: Base-Base interactions energy: -385.971 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.001 local terms energy: -150.348823 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -49.470 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -542.234736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.234736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.537890 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -159.123 Base-Backbone interact. energy: 1.217 local terms energy: -140.620868 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -467.610196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.610196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.296985 (E_RNA) where: Base-Base interactions energy: -349.931 where: short stacking energy: -127.086 Base-Backbone interact. energy: 1.981 local terms energy: -120.347864 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -34.491 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -578.836119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267174 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.199 local terms energy: -161.899095 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -570.594481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830201 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.060 local terms energy: -160.192866 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.010 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -578.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314391 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.000 local terms energy: -161.820628 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.926 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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -570.729074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176388 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.004 local terms energy: -163.657071 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -548.175822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.466575 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.008 local terms energy: -149.664823 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -45.785 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -562.834515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.834515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007894 (E_RNA) where: Base-Base interactions energy: -402.544 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.001 local terms energy: -160.463476 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -522.491665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.491665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.535118 (E_RNA) where: Base-Base interactions energy: -386.541 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.001 local terms energy: -136.993625 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -539.690154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.690154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133011 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.004 local terms energy: -139.495294 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -44.635 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -524.942146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022871 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.003 local terms energy: -140.935437 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -477.296619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.296619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.320670 (E_RNA) where: Base-Base interactions energy: -350.256 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.245 local terms energy: -127.819074 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -585.483380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665970 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.004 local terms energy: -170.197520 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.104 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: 440 Temperature: 0.950000 Total energy: -578.365220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777104 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.008 local terms energy: -162.289647 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -571.560706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891168 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.002 local terms energy: -163.413701 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -568.337244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.337244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.734771 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.000 local terms energy: -159.362782 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.122 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -575.317271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585414 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -159.176675 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.225 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: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -544.981223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.981223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.302246 (E_RNA) where: Base-Base interactions energy: -406.984 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.006 local terms energy: -138.311853 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.898 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -549.508079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.508079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.040148 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -149.450 Base-Backbone interact. energy: 0.910 local terms energy: -152.933051 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -526.125640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.125640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464309 (E_RNA) where: Base-Base interactions energy: -387.485 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.002 local terms energy: -138.977176 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -47.120 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -541.983578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.983578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.351255 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.162 local terms energy: -136.438444 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -48.603 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: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -475.335109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.335109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.523920 (E_RNA) where: Base-Base interactions energy: -353.349 where: short stacking energy: -134.270 Base-Backbone interact. energy: 0.646 local terms energy: -124.821611 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -583.063927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.063927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237787 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.004 local terms energy: -153.270033 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -52.568 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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -578.729897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.729897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029584 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.002 local terms energy: -164.885538 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.886 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: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -565.139254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.682532 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.029 local terms energy: -156.784464 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -569.153226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497968 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.582930 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -51.255 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -555.803204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244728 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.010 local terms energy: -149.668072 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -550.179155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.034140 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.006 local terms energy: -151.394625 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -544.901675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.688595 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.007 local terms energy: -144.492548 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -50.079 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -540.347479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.347479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964150 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.002 local terms energy: -151.299024 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -48.275 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -516.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409936 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.043 local terms energy: -128.458334 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -471.156451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.156451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.238184 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -120.730 Base-Backbone interact. energy: 2.142 local terms energy: -136.895378 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -581.878300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.878300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188431 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.002 local terms energy: -164.766582 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.688 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -578.747266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924263 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.001 local terms energy: -157.757689 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -558.823899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143116 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.012 local terms energy: -160.721994 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -566.715954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017594 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.003 local terms energy: -153.002903 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -49.467 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -566.984123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.658993 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.002 local terms energy: -159.497546 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.816 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -552.051033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.051033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147584 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.002 local terms energy: -138.896960 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -49.370 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -550.242686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.097579 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.056 local terms energy: -156.425084 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -530.711667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.711667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.729676 (E_RNA) where: Base-Base interactions energy: -399.684 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.005 local terms energy: -132.040579 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -466.178738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.178738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.304970 (E_RNA) where: Base-Base interactions energy: -339.670 where: short stacking energy: -123.275 Base-Backbone interact. energy: 0.246 local terms energy: -127.881054 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -34.574 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -507.463552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.601627 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -145.972 Base-Backbone interact. energy: -0.002 local terms energy: -122.661336 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -581.785722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983462 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.006 local terms energy: -161.354090 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.084 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: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -563.171426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.171426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524336 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -159.782 Base-Backbone interact. energy: 0.070 local terms energy: -155.600171 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.030 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -563.880711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241919 (E_RNA) where: Base-Base interactions energy: -412.510 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.002 local terms energy: -151.729960 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -568.290756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599758 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.360 local terms energy: -160.016397 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -46.996 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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -568.408894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204127 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.002 local terms energy: -163.391498 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.751 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: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -554.382594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.646922 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -157.354 Base-Backbone interact. energy: 0.836 local terms energy: -147.768479 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -545.322404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.829760 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.001 local terms energy: -146.550318 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.234 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -481.463960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.617480 (E_RNA) where: Base-Base interactions energy: -358.062 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.634 local terms energy: -123.921152 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -37.050 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -540.326410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.326410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.848949 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.015 local terms energy: -141.411472 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -51.428 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -522.095216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.095216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.500835 (E_RNA) where: Base-Base interactions energy: -387.995 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.042 local terms energy: -134.464080 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -48.611 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -576.379014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649188 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -160.673 Base-Backbone interact. energy: 1.814 local terms energy: -160.957832 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -574.962204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174197 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.002 local terms energy: -155.996842 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.295 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -572.981687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.981687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055364 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.632 local terms energy: -157.721069 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -571.035197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442986 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.001 local terms energy: -161.232949 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -567.014174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506562 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.000 local terms energy: -159.609956 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.143 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: 444 Temperature: 1.150000 Total energy: -552.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.209049 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.004 local terms energy: -147.227107 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -544.142218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.142218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.836986 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.001 local terms energy: -145.866684 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -490.366153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.366153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.814693 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.303 local terms energy: -117.795249 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -512.905682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.905682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.491336 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -137.697 Base-Backbone interact. energy: -0.023 local terms energy: -140.331828 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -516.219102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.219102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.906997 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -150.812 Base-Backbone interact. energy: 0.007 local terms energy: -132.686525 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.499 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -591.587983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.587983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867412 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.007 local terms energy: -168.178060 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.279 (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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -573.708951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486019 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.042 local terms energy: -157.731410 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -573.010290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399296 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.005 local terms energy: -161.426758 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -565.613590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.613590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088900 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.575 local terms energy: -171.679808 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -551.414929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.414929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864923 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.002 local terms energy: -147.501344 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -553.438764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560994 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -156.991 Base-Backbone interact. energy: 0.493 local terms energy: -139.135311 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -564.003622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410213 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.001 local terms energy: -159.162307 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.742 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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -505.343423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.343423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600258 (E_RNA) where: Base-Base interactions energy: -377.397 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.578 local terms energy: -127.625385 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -41.990 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -471.293611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.293611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.086696 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.452 local terms energy: -129.872790 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -523.393090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.393090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119909 (E_RNA) where: Base-Base interactions energy: -384.762 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.164 local terms energy: -139.194025 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -49.698 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -583.306021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405588 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.001 local terms energy: -157.158522 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -50.531 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -575.862720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.486117 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.001 local terms energy: -154.983927 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.385 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: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -575.197740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448389 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.001 local terms energy: -165.701298 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -570.917303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271244 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.001 local terms energy: -163.705105 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -565.238912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.836479 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.007 local terms energy: -170.114694 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -554.579437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.579437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015328 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.000 local terms energy: -147.211143 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.612 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: 446 Temperature: 1.200000 Total energy: -548.876473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.876473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263877 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.009 local terms energy: -149.480650 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -529.473418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.473418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164554 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.003 local terms energy: -149.251340 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -525.195131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.195131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.452919 (E_RNA) where: Base-Base interactions energy: -383.626 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.024 local terms energy: -141.802452 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -45.468 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -466.085405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.085405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.081421 (E_RNA) where: Base-Base interactions energy: -338.814 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.352 local terms energy: -129.915598 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -588.572823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819454 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.002 local terms energy: -169.943896 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -579.974850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405292 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.002 local terms energy: -164.236394 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.151 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -578.323133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602081 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.001 local terms energy: -157.452305 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -567.703524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.703524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986568 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.000 local terms energy: -149.815461 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -570.973818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.973818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.466161 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.042 local terms energy: -160.586357 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.436 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -549.596229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.356332 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.529 local terms energy: -149.114744 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -532.662380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.662380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.034476 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.001 local terms energy: -131.271644 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -544.517298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.517298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248102 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.001 local terms energy: -141.414777 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -48.175 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: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -524.673395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.673395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.011614 (E_RNA) where: Base-Base interactions energy: -395.244 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.101 local terms energy: -129.666719 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -49.373 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -480.792721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.692149 (E_RNA) where: Base-Base interactions energy: -339.597 where: short stacking energy: -117.477 Base-Backbone interact. energy: 0.080 local terms energy: -142.175932 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -38.028 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -588.462389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849292 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.020 local terms energy: -171.187955 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -577.675700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008842 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.000 local terms energy: -156.081501 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -568.266470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.376820 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.007 local terms energy: -155.213291 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -52.246 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: 448 Temperature: 1.050000 Total energy: -563.347240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948828 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.280 local terms energy: -152.469317 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -47.807 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -560.413327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.413327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883641 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.001 local terms energy: -155.391370 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.508 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -555.036303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.036303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.623193 (E_RNA) where: Base-Base interactions energy: -398.853 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.000 local terms energy: -156.769350 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.211 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -547.435269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710678 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.003 local terms energy: -155.726209 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -548.108928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617745 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.002 local terms energy: -140.361467 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -49.401 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -532.601014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.601014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.797356 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.002 local terms energy: -137.592554 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -454.121868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.121868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.146018 (E_RNA) where: Base-Base interactions energy: -355.970 where: short stacking energy: -127.536 Base-Backbone interact. energy: 4.149 local terms energy: -103.324874 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -590.707447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868376 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.002 local terms energy: -164.265327 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.275 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -587.422368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.483995 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.001 local terms energy: -166.225467 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -569.072782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220548 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.239 local terms energy: -159.650219 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.732 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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -567.443036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826926 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.000 local terms energy: -157.939237 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -552.377134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.870195 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.001 local terms energy: -146.607414 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -559.438193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.438193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765985 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.001 local terms energy: -150.089353 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -543.746583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.746583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255650 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.004 local terms energy: -143.674782 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -45.637 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -536.180768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.180768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.389747 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.169 local terms energy: -145.569652 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -47.603 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -538.293007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.293007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.895149 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.001 local terms energy: -147.336853 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.924 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -455.662504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.366444 (E_RNA) where: Base-Base interactions energy: -340.743 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.018 local terms energy: -122.604610 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -580.057470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358504 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.003 local terms energy: -162.723280 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.983 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: 450 Temperature: 0.950000 Total energy: -582.105657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405634 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.001 local terms energy: -165.065188 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -573.914206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693226 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.004 local terms energy: -161.808618 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -557.201871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.201871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415189 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.002 local terms energy: -151.742036 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.707 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: 450 Temperature: 1.100000 Total energy: -560.273013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462121 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.001 local terms energy: -154.063020 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -47.017 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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -549.186607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.186607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.716631 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.003 local terms energy: -152.377837 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -541.070187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.070187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.831440 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.048 local terms energy: -148.183577 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.100 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -527.235756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.235756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.541256 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.143 local terms energy: -135.984004 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -47.700 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -526.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.514388 (E_RNA) where: Base-Base interactions energy: -387.013 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.057 local terms energy: -139.444307 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -449.227423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.227423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.357532 (E_RNA) where: Base-Base interactions energy: -338.514 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.048 local terms energy: -111.794866 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 1.130 (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: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -585.509146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568072 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.000 local terms energy: -157.536128 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -581.087190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598494 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.001 local terms energy: -163.058975 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -581.669370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.097120 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.001 local terms energy: -162.109801 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -565.629049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.889575 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.000 local terms energy: -153.880962 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -553.686748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.686748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.973189 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.002 local terms energy: -152.728946 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -49.059 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -540.576286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.949900 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.122 local terms energy: -144.488107 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.080 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -548.702429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.702429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242579 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.005 local terms energy: -151.925297 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.107 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -543.437149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.091154 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.250 local terms energy: -155.901904 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.011 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -524.473467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.603188 (E_RNA) where: Base-Base interactions energy: -384.300 where: short stacking energy: -146.964 Base-Backbone interact. energy: 0.158 local terms energy: -140.461236 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -48.663 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -478.363453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.363453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.416162 (E_RNA) where: Base-Base interactions energy: -345.301 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.994 local terms energy: -135.056313 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -586.830459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049013 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.041 local terms energy: -163.813448 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -586.751339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917510 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.000 local terms energy: -162.996512 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.664 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -573.915171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246860 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.000 local terms energy: -157.622894 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -567.347157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041620 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.000 local terms energy: -157.975849 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -556.911027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.250036 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.001 local terms energy: -153.185671 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -549.654366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907452 (E_RNA) where: Base-Base interactions energy: -390.200 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.015 local terms energy: -159.692419 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -549.783594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.783594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484496 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.004 local terms energy: -157.993613 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.277 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -539.268827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.761704 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.171 local terms energy: -130.093869 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -524.042385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.042385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.670924 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.003 local terms energy: -138.811930 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -45.706 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -454.033170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.033170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.965388 (E_RNA) where: Base-Base interactions energy: -324.684 where: short stacking energy: -118.038 Base-Backbone interact. energy: 0.697 local terms energy: -134.077612 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -582.263013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528996 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.212 local terms energy: -167.027574 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.593 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -581.497350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.497350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754604 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.001 local terms energy: -170.754948 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.296 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -571.487599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620512 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.006 local terms energy: -156.035271 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -570.413323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920503 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.001 local terms energy: -157.407337 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -566.458206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588201 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.002 local terms energy: -154.073596 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.018 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -545.933557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.933557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.460465 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.000 local terms energy: -149.701059 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -47.931 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -552.924017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845660 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.003 local terms energy: -141.964825 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -50.419 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -543.928174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384376 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.002 local terms energy: -147.550431 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.563 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -522.985149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.985149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.336181 (E_RNA) where: Base-Base interactions energy: -383.156 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.290 local terms energy: -139.890374 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -49.020 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -452.225028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.225028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.045524 (E_RNA) where: Base-Base interactions energy: -326.906 where: short stacking energy: -132.665 Base-Backbone interact. energy: 0.118 local terms energy: -129.258055 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -37.224 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -589.583136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673847 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.001 local terms energy: -165.215813 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.091 (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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -576.217168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021890 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.006 local terms energy: -163.320669 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -566.057300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.057300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.320392 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.000 local terms energy: -159.364293 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -559.010413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.010413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329178 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.001 local terms energy: -148.977117 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -50.645 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: 454 Temperature: 1.100000 Total energy: -566.957991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308613 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.001 local terms energy: -151.020570 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.707 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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -553.877244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116108 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.001 local terms energy: -146.899609 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.506 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -552.866688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.866688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.316724 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.631 local terms energy: -150.379796 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -531.897672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.897672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378296 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.003 local terms energy: -153.724233 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.381 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -532.871172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.417502 (E_RNA) where: Base-Base interactions energy: -397.440 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.129 local terms energy: -135.849307 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -47.126 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -469.810756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.810756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.373252 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -127.814 Base-Backbone interact. energy: 1.780 local terms energy: -117.165662 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -583.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546486 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.044 local terms energy: -157.525719 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -585.232926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.232926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395771 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -163.711 Base-Backbone interact. energy: 0.289 local terms energy: -163.205005 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.181 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -572.132878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.132878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282807 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.000 local terms energy: -158.479277 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -575.947131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506445 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.008 local terms energy: -153.723032 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.382 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -562.961963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.961963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235085 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.000 local terms energy: -154.000987 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.938 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -547.205815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.205815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095663 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.025 local terms energy: -150.411945 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.890 (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: 455 Temperature: 1.200000 Total energy: -539.932163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.932163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404801 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.014 local terms energy: -146.236123 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -48.656 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -535.974450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.383029 (E_RNA) where: Base-Base interactions energy: -397.167 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.247 local terms energy: -138.969438 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -45.625 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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -534.224958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.826895 (E_RNA) where: Base-Base interactions energy: -398.836 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.003 local terms energy: -136.094181 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -457.204089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.204089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.652560 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -125.414 Base-Backbone interact. energy: 0.113 local terms energy: -108.908454 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.448 (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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -595.224684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.577365 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -174.926845 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -49.260 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -572.726958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.726958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.147800 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.002 local terms energy: -160.576306 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -575.445037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794871 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.642 local terms energy: -167.554389 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.057 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -569.069392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428345 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.002 local terms energy: -155.898197 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -554.269451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.451565 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.281 local terms energy: -145.747219 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -551.908765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282902 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.583 local terms energy: -147.472911 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -51.072 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -552.644836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357194 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.003 local terms energy: -147.788195 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -46.373 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -533.036733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.036733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.263653 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.023 local terms energy: -146.150785 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -524.366263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.366263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.794417 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.291 local terms energy: -138.580182 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -45.602 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -461.368541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.368541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.502242 (E_RNA) where: Base-Base interactions energy: -346.099 where: short stacking energy: -121.405 Base-Backbone interact. energy: -1.320 local terms energy: -118.083093 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -585.274356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.823311 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.002 local terms energy: -163.637483 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -587.102466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.232489 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.001 local terms energy: -164.378804 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -52.154 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -567.286707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853093 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.000 local terms energy: -151.238096 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -574.210142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.704411 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.002 local terms energy: -155.835272 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.674 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -553.353089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.353089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904884 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.000 local terms energy: -155.425611 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -548.855333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.802340 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.005 local terms energy: -149.618265 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -556.122475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565297 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.002 local terms energy: -147.561472 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.737 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -546.980548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.980548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556748 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.033 local terms energy: -149.712086 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -48.205 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -538.382404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.382404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.730867 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.012 local terms energy: -140.835565 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -50.485 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -467.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.152995 (E_RNA) where: Base-Base interactions energy: -349.469 where: short stacking energy: -131.943 Base-Backbone interact. energy: 0.101 local terms energy: -118.784863 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -580.203719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.203719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483597 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.042 local terms energy: -167.812487 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -583.532961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677168 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.003 local terms energy: -171.294181 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -573.358984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061198 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.001 local terms energy: -159.922149 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -50.949 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -556.354951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.683231 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.001 local terms energy: -146.057303 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -555.753295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.753295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941833 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -155.492 Base-Backbone interact. energy: 0.781 local terms energy: -150.636935 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.189 (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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -547.954634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527398 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -158.133 Base-Backbone interact. energy: 1.208 local terms energy: -136.705325 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -48.280 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -530.850717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.850717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371284 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.004 local terms energy: -142.187734 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -558.640599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820411 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.211 local terms energy: -153.104774 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -532.772719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.772719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267094 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -156.082 Base-Backbone interact. energy: 0.465 local terms energy: -135.360470 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -50.446 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -467.150075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.150075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.555125 (E_RNA) where: Base-Base interactions energy: -349.559 where: short stacking energy: -135.769 Base-Backbone interact. energy: 0.492 local terms energy: -121.421599 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -591.088001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.088001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.327409 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.215 local terms energy: -169.165037 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.976 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -587.772587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.958668 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.002 local terms energy: -162.402818 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -573.029461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.029461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375183 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -157.922643 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.637 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -559.608727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.914827 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.001 local terms energy: -152.864835 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.597 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: 459 Temperature: 1.100000 Total energy: -555.609109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.013189 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.000 local terms energy: -155.553763 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -46.985 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: 459 Temperature: 1.150000 Total energy: -553.550695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861211 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.002 local terms energy: -154.581930 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.023 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: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -542.389117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.534172 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.241 local terms energy: -142.244205 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -51.598 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: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -540.629109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.253168 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.001 local terms energy: -149.705995 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -527.224518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.224518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533135 (E_RNA) where: Base-Base interactions energy: -390.750 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.008 local terms energy: -136.774898 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -468.403558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.403558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.421982 (E_RNA) where: Base-Base interactions energy: -348.326 where: short stacking energy: -127.425 Base-Backbone interact. energy: 0.719 local terms energy: -122.815456 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.315 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -590.533479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.533479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570977 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.000 local terms energy: -160.941559 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -582.860711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922876 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.004 local terms energy: -162.213680 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -572.107065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164924 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.006 local terms energy: -155.837210 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -558.811485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863358 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.004 local terms energy: -158.355348 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -48.739 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -536.673718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.673718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.936463 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.002 local terms energy: -139.193631 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -47.970 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -548.453823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.453823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082586 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.001 local terms energy: -156.242280 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.484 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -541.240920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.240920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.280956 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.042 local terms energy: -143.586377 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -541.485147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.403615 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.290 local terms energy: -141.904142 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -481.827847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.827847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.885799 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -131.390 Base-Backbone interact. energy: 0.628 local terms energy: -125.249930 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -514.941628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.941628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.538514 (E_RNA) where: Base-Base interactions energy: -370.769 where: short stacking energy: -140.001 Base-Backbone interact. energy: -0.007 local terms energy: -144.762985 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -581.214952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519241 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.005 local terms energy: -160.643473 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -573.746737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.746737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790472 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.002 local terms energy: -157.545571 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -568.890388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094936 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.122 local terms energy: -159.026425 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.687 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -559.460743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820631 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.001 local terms energy: -152.529479 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.187 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -542.098763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928107 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.161 local terms energy: -137.189360 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -543.317888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.317888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.817393 (E_RNA) where: Base-Base interactions energy: -408.133 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.001 local terms energy: -135.682838 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -541.133041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681206 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.582 local terms energy: -135.418999 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -550.201767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.201767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407913 (E_RNA) where: Base-Base interactions energy: -390.036 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.001 local terms energy: -160.370863 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -476.229586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.229586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856384 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -135.770 Base-Backbone interact. energy: 2.670 local terms energy: -122.199970 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -537.265483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.265483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.598671 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.004 local terms energy: -145.572292 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -589.496871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798565 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.002 local terms energy: -166.321606 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -569.568101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751319 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.008 local terms energy: -163.536063 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -578.545271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864000 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.001 local terms energy: -164.593659 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.625 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -567.306911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753252 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.004 local terms energy: -155.281749 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -560.545222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140556 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.002 local terms energy: -148.081575 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.090 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: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -555.871041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.871041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357498 (E_RNA) where: Base-Base interactions energy: -402.884 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.032 local terms energy: -153.441933 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -46.856 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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -551.663375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.663375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248886 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.002 local terms energy: -153.566198 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.735 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -533.417701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022060 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -144.149 Base-Backbone interact. energy: -0.001 local terms energy: -142.522354 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.755 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: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -531.941029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.941029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432589 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -143.505 Base-Backbone interact. energy: 0.146 local terms energy: -146.091819 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -473.182548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.182548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.014230 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -136.712 Base-Backbone interact. energy: 0.397 local terms energy: -134.992426 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -588.650179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958385 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.004 local terms energy: -168.996991 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -580.193654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426480 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.000 local terms energy: -165.877734 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -560.947861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.947861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.218574 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.126 local terms energy: -147.435522 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -574.434504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841861 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.006 local terms energy: -159.958477 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.770 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -558.632222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.165742 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.015 local terms energy: -151.009950 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -539.638038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.638038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.602199 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.050 local terms energy: -135.034661 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -46.732 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -532.277884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.277884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782005 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.108 local terms energy: -136.952751 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -542.524808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.524808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940182 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.240 local terms energy: -145.997131 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -522.725940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.725940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.342578 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -142.450 Base-Backbone interact. energy: -0.002 local terms energy: -136.405156 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -44.934 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -452.153444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.153444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.328130 (E_RNA) where: Base-Base interactions energy: -334.814 where: short stacking energy: -121.597 Base-Backbone interact. energy: 0.707 local terms energy: -123.501542 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -592.489272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265539 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.331 local terms energy: -173.226148 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -50.724 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: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -583.209258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.209258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.473726 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.000 local terms energy: -162.324855 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -575.716777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.716777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973947 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -155.498610 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.876 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -559.147689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524579 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.213 local terms energy: -159.663894 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -547.602420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274597 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.003 local terms energy: -143.973424 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -553.218772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834147 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.433 local terms energy: -158.924866 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -540.548634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.651906 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.133 local terms energy: -134.239388 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -533.087620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.775181 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.638 local terms energy: -136.275302 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -504.221123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.221123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593109 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -142.937 Base-Backbone interact. energy: -0.322 local terms energy: -128.196206 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -458.608476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.608476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.094651 (E_RNA) where: Base-Base interactions energy: -333.316 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.226 local terms energy: -130.553621 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -583.457431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.457431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958301 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.077 local terms energy: -164.296100 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.735 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -581.877965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103260 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -163.829044 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -570.540257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316529 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.006 local terms energy: -164.592144 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.246 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -564.901271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245247 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.005 local terms energy: -159.774773 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -47.027 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: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -552.291591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.291591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534049 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.235723 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -560.101418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.310135 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.001 local terms energy: -150.093349 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.845 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -544.995731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.995731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226335 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.673 local terms energy: -137.264402 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -531.097328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.097328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.476787 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.002 local terms energy: -137.522368 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -493.883397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.883397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.320272 (E_RNA) where: Base-Base interactions energy: -358.433 where: short stacking energy: -131.046 Base-Backbone interact. energy: -0.361 local terms energy: -136.526641 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -42.144 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -462.313829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.313829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.356027 (E_RNA) where: Base-Base interactions energy: -350.672 where: short stacking energy: -131.157 Base-Backbone interact. energy: 5.998 local terms energy: -118.681447 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -38.695 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -580.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177071 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.003 local terms energy: -167.314171 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -52.018 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -580.091578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510286 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -162.685 Base-Backbone interact. energy: 3.773 local terms energy: -163.204757 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -52.208 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: 466 Temperature: 1.000000 Total energy: -563.830331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218149 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.002 local terms energy: -155.620858 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -47.252 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -559.530970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152295 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.002 local terms energy: -160.887640 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.385 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: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -557.222624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.583298 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -153.995 Base-Backbone interact. energy: 0.033 local terms energy: -151.223050 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.142 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -548.245006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.245006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410305 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.005 local terms energy: -143.602079 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -543.037084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.037084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646407 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -150.631 Base-Backbone interact. energy: 1.970 local terms energy: -150.569063 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -47.229 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -538.784844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.217391 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.001 local terms energy: -134.787984 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -515.272118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.612424 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.010 local terms energy: -134.899251 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -466.432072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.432072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.301679 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -130.761 Base-Backbone interact. energy: -0.707 local terms energy: -128.054783 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -586.515216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659510 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -158.983560 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.838 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -563.843866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162940 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.001 local terms energy: -151.496364 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -569.229409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983025 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.003 local terms energy: -164.924641 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -564.179763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593073 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.002 local terms energy: -158.925847 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -561.442702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.442702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662178 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.417 local terms energy: -148.687621 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -555.289267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741632 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.007 local terms energy: -148.634256 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.451 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: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -545.304553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424076 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.124 local terms energy: -144.927517 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -528.245498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.245498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.708786 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.003 local terms energy: -141.086729 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.280 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -531.236235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.236235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.758122 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.012 local terms energy: -134.849450 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -47.170 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -468.029359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.029359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.167128 (E_RNA) where: Base-Base interactions energy: -340.093 where: short stacking energy: -126.199 Base-Backbone interact. energy: -0.445 local terms energy: -130.628564 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 3.138 (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: 468 Temperature: 0.900000 Total energy: -585.971358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.753353 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.000 local terms energy: -164.194823 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -569.085561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377788 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.001 local terms energy: -152.928455 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -584.582704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.582704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283240 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.241 local terms energy: -169.768706 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.092 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: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -568.398913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595455 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.280 local terms energy: -155.882081 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.197 (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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -558.671684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336204 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.001 local terms energy: -151.375478 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.747 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -555.907853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.907853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182613 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.158 local terms energy: -145.936007 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -550.544650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.544650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834686 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.043 local terms energy: -151.892472 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -542.347037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.815999 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.001 local terms energy: -141.003691 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -470.065886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.065886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.001852 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -125.748 Base-Backbone interact. energy: 1.875 local terms energy: -125.066556 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -507.391592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.391592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457392 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.243 local terms energy: -137.123739 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -584.517221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.517221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703581 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.001 local terms energy: -163.615269 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -51.923 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: 469 Temperature: 0.950000 Total energy: -573.785561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882952 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.000 local terms energy: -158.272647 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -568.595534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.833622 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.003 local terms energy: -159.397984 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.448 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: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -565.255307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.475730 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.004 local terms energy: -157.600548 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -560.702195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.502920 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.574 local terms energy: -160.213923 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -555.166604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.255451 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.002 local terms energy: -143.888820 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -548.007540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578217 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.001 local terms energy: -146.337180 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.290 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: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -536.895306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.895306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.307505 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.002 local terms energy: -137.541734 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -500.042320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.042320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.721356 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -137.720 Base-Backbone interact. energy: 2.768 local terms energy: -125.962881 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -493.654236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.654236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.731240 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.010 local terms energy: -125.298483 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -590.170718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.170718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342698 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.212 local terms energy: -167.836117 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -580.062935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406700 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.167 local terms energy: -158.953257 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -50.209 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -569.541702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.541702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940790 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -157.930 Base-Backbone interact. energy: 1.857 local terms energy: -160.020969 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.571 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -561.828304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.828304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.487437 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.519016 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -561.201121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602450 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -159.198518 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.531 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: 470 Temperature: 1.150000 Total energy: -547.251605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.251605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430206 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.001 local terms energy: -144.870344 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -538.507751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.507751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.842468 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.000 local terms energy: -146.811337 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -540.839530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.839530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461759 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.002 local terms energy: -144.783943 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -50.035 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -503.409162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.409162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.118596 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.005 local terms energy: -128.842724 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -41.734 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -480.894074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.894074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.494012 (E_RNA) where: Base-Base interactions energy: -357.965 where: short stacking energy: -130.509 Base-Backbone interact. energy: 0.475 local terms energy: -124.003627 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -35.481 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: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -588.798331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244462 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -169.531379 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -579.131804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.131804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.349753 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.003 local terms energy: -155.624924 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -567.149088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523942 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.322 local terms energy: -147.049683 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -573.682616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.682616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263552 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.003 local terms energy: -154.586964 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.975 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: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -563.167191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472653 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.001 local terms energy: -157.728296 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -551.692761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.978066 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.003 local terms energy: -144.012541 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -540.169710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.169710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.914701 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.001 local terms energy: -152.610437 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -499.274127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.274127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.961695 (E_RNA) where: Base-Base interactions energy: -371.029 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.005 local terms energy: -128.927864 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -532.166640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.166640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.648779 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.002 local terms energy: -143.092544 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -482.010656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.010656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.273233 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.931 local terms energy: -120.023150 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -582.930601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425471 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.002 local terms energy: -167.769112 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.930 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -592.200399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.200399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811410 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -164.676725 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -568.645941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.645941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191679 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.010 local terms energy: -158.262756 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -569.687710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.541530 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.491 local terms energy: -169.045031 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.861 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -557.790605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898418 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.127 local terms energy: -151.437281 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -556.683386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228678 (E_RNA) where: Base-Base interactions energy: -410.487 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.020 local terms energy: -146.721850 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -49.389 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: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -521.374878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.801358 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.054 local terms energy: -137.503102 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -550.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961654 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.001 local terms energy: -157.466813 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -527.106394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.424054 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.002 local terms energy: -144.758892 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -46.730 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: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -477.777379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.777379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.083645 (E_RNA) where: Base-Base interactions energy: -340.230 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.543 local terms energy: -138.310730 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -586.350834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497974 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.028 local terms energy: -167.226113 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.328 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: 473 Temperature: 0.950000 Total energy: -581.153976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.352443 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.001 local terms energy: -155.377676 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -577.250325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460732 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.631 local terms energy: -162.100763 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -564.619592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380514 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.296 local terms energy: -155.342324 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.858 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: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -572.835863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229259 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.004 local terms energy: -153.243451 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.970 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -561.415023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.970475 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.001 local terms energy: -153.930717 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.202 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -515.887522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.887522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.376559 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.010 local terms energy: -123.774045 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -542.774153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008504 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.002 local terms energy: -137.493835 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -48.420 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -536.807920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215784 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.002 local terms energy: -142.990115 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -474.340962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.340962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.303811 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -135.843 Base-Backbone interact. energy: 0.393 local terms energy: -113.137770 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -586.581999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.581999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751180 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.001 local terms energy: -163.570759 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -580.137793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370010 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.002 local terms energy: -160.819965 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.094 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: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -568.650378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.650378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.783518 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.239 local terms energy: -153.519145 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -46.567 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: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -563.502733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.502733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057651 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.002 local terms energy: -149.449391 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.523 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -558.279030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892591 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.251828 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -50.696 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -558.965282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194449 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.315 local terms energy: -151.475594 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -549.210983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919957 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.002 local terms energy: -135.329188 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -51.081 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: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -525.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.240718 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.001 local terms energy: -132.767741 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -531.440347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657388 (E_RNA) where: Base-Base interactions energy: -390.022 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.241 local terms energy: -141.393844 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -48.967 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -477.188989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.188989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190652 (E_RNA) where: Base-Base interactions energy: -344.490 where: short stacking energy: -122.557 Base-Backbone interact. energy: -1.298 local terms energy: -132.403305 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.104 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -582.064146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260395 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.221506 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -588.165433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448512 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.439 local terms energy: -168.764469 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.958 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -564.446142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.446142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586118 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.004 local terms energy: -150.877376 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.195 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: 475 Temperature: 1.050000 Total energy: -560.679053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.507118 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.312 local terms energy: -158.496607 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.348 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: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -549.474888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.474888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.602957 (E_RNA) where: Base-Base interactions energy: -403.228 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.003 local terms energy: -146.372161 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -555.014605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.437415 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.122 local terms energy: -145.696148 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -532.988105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.139752 (E_RNA) where: Base-Base interactions energy: -383.160 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.036 local terms energy: -150.943704 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -530.161648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.161648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.455534 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.124 local terms energy: -136.205520 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -517.399365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.163127 (E_RNA) where: Base-Base interactions energy: -382.161 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.009 local terms energy: -135.993531 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -46.508 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: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -478.848340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.848340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.098620 (E_RNA) where: Base-Base interactions energy: -352.979 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.228 local terms energy: -127.890945 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -588.333675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751306 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.010 local terms energy: -162.522549 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -578.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811027 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.284 local terms energy: -156.366658 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.689 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -566.345243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732531 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.042 local terms energy: -149.302690 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.055 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: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -568.815021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165909 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.003 local terms energy: -164.381280 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -563.001082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257801 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.001 local terms energy: -148.787449 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.654 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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -550.447064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.447064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.029267 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.002 local terms energy: -152.123306 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -551.073705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.073705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360915 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.002 local terms energy: -143.306242 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -47.983 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -532.383903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.383903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861461 (E_RNA) where: Base-Base interactions energy: -388.751 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.003 local terms energy: -144.106548 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.664 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: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -523.505464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.951042 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.004 local terms energy: -135.405859 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -47.334 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: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -450.163833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.163833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618537 (E_RNA) where: Base-Base interactions energy: -331.123 where: short stacking energy: -130.134 Base-Backbone interact. energy: 1.926 local terms energy: -123.421768 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -591.198292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464126 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.001 local terms energy: -170.342790 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -586.654610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783579 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.000 local terms energy: -171.412837 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -50.415 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -576.831885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.025504 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.000 local terms energy: -159.924275 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -573.702721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072195 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.002 local terms energy: -155.568731 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -50.800 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -556.945411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430209 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.041 local terms energy: -148.294904 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.166 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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -554.898166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.103355 (E_RNA) where: Base-Base interactions energy: -401.435 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.240 local terms energy: -154.359291 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -549.179475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.608192 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.001 local terms energy: -148.466911 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.622 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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -518.848791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.848791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.029297 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.005 local terms energy: -130.481865 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -517.429487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.429487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.155242 (E_RNA) where: Base-Base interactions energy: -380.932 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.212 local terms energy: -137.011807 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -45.297 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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -474.910677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.910677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.882006 (E_RNA) where: Base-Base interactions energy: -351.368 where: short stacking energy: -123.068 Base-Backbone interact. energy: 0.182 local terms energy: -129.695930 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -584.808329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107577 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.002 local terms energy: -164.538605 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.129 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -579.698536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878081 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -155.070493 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -578.193912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563909 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.001 local terms energy: -158.128671 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -49.008 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -565.128944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.128944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412710 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.004 local terms energy: -155.742551 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -47.381 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -569.984321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355433 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.001 local terms energy: -160.329052 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -560.987238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.987238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.580880 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.002 local terms energy: -150.471249 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.986 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: 478 Temperature: 1.200000 Total energy: -549.561548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.561548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.333342 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.214 local terms energy: -148.311666 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -46.804 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -517.977438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.977438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191148 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.013 local terms energy: -120.860256 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -46.482 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -486.842205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.842205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818523 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -129.096 Base-Backbone interact. energy: 1.171 local terms energy: -125.767954 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -522.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562465 (E_RNA) where: Base-Base interactions energy: -378.254 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.003 local terms energy: -144.305544 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.572 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -585.353366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370029 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.159 local terms energy: -159.544067 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -581.330380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498941 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.000 local terms energy: -164.312558 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -570.422087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869623 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.003 local terms energy: -155.208549 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -565.002063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057594 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.239 local terms energy: -145.219663 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -556.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.484726 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.000 local terms energy: -153.593161 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -554.816769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.816769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225047 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.002 local terms energy: -153.911001 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.026 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -534.760105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.760105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.368279 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.004 local terms energy: -136.158273 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.230 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -543.383657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.013094 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.237 local terms energy: -142.215868 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.017 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -490.356873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.356873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.687269 (E_RNA) where: Base-Base interactions energy: -361.539 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.448 local terms energy: -129.700637 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -518.269992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.634556 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.041 local terms energy: -124.388076 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -47.388 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: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -584.119969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.119969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.400389 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.001 local terms energy: -164.914566 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -579.129693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347986 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.001 local terms energy: -162.542784 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -567.585770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.983198 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.005 local terms energy: -157.618353 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.419 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: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -557.974159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.578349 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.000 local terms energy: -152.259603 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -45.785 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: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -562.485494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.485494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868049 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.156 local terms energy: -155.258168 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.607 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: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -558.021646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.021646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335245 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.004 local terms energy: -145.100036 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -525.430114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.430114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058466 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.087 local terms energy: -130.672033 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -47.030 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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -531.306751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551270 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.290 local terms energy: -134.053398 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -516.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.339028 (E_RNA) where: Base-Base interactions energy: -386.419 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.007 local terms energy: -129.913811 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -481.895461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.934117 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.505 local terms energy: -129.506470 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -584.026151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715066 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.074 local terms energy: -168.931152 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -51.973 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: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -571.999496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086542 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.002 local terms energy: -146.601874 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -572.588640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341951 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.576 local terms energy: -160.192474 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -572.790181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159892 (E_RNA) where: Base-Base interactions energy: -414.922 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.002 local terms energy: -158.235814 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.218 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: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -567.266698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.266698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.635540 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.001 local terms energy: -156.485258 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -554.342982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663128 (E_RNA) where: Base-Base interactions energy: -398.574 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.005 local terms energy: -156.084001 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.182 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -522.059448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.059448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.485130 (E_RNA) where: Base-Base interactions energy: -383.133 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.619 local terms energy: -138.732856 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -518.224538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.224538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604266 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.007 local terms energy: -129.821683 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -511.604008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.604008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948502 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.003 local terms energy: -134.735920 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -492.017125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.017125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.837804 (E_RNA) where: Base-Base interactions energy: -364.919 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.713 local terms energy: -127.459895 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -586.334696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.458775 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -164.955 Base-Backbone interact. energy: 0.765 local terms energy: -161.632277 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -584.901148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113892 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.001 local terms energy: -165.284708 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.140 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -571.060206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.391854 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -161.816 Base-Backbone interact. energy: 0.098 local terms energy: -150.652248 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.746 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: 482 Temperature: 1.050000 Total energy: -558.806985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.806985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093651 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.040 local terms energy: -160.005909 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.339 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: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -556.413772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719620 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.001 local terms energy: -153.937845 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -560.975847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.975847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223959 (E_RNA) where: Base-Base interactions energy: -417.936 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.001 local terms energy: -143.286997 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -50.254 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -528.079938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.190150 (E_RNA) where: Base-Base interactions energy: -387.162 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.414 local terms energy: -140.614767 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -542.695849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647215 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -148.964 Base-Backbone interact. energy: 0.378 local terms energy: -158.202858 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.487 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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -519.850744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.644335 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.001 local terms energy: -140.387758 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -471.100320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.100320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.124667 (E_RNA) where: Base-Base interactions energy: -346.798 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.959 local terms energy: -126.367344 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -587.433300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.433300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774296 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.001 local terms energy: -164.571171 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.980 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -580.881888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.881888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237141 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.216 local terms energy: -163.983650 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -581.288537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920568 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.003 local terms energy: -163.654421 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.801 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -567.341740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588084 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.000 local terms energy: -158.696536 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.594 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: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -553.752591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.553314 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.006 local terms energy: -157.777605 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -49.531 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: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -562.233497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.553812 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.000 local terms energy: -147.228524 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.702 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -527.164626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.164626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615863 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.041 local terms energy: -140.102828 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -46.369 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -534.518162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.185966 (E_RNA) where: Base-Base interactions energy: -398.083 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.002 local terms energy: -137.148156 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -523.026036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.026036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.592235 (E_RNA) where: Base-Base interactions energy: -390.083 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.241 local terms energy: -133.268759 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -469.523427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.523427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.867527 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -132.562 Base-Backbone interact. energy: 0.674 local terms energy: -123.723512 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -35.626 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -588.357739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.357739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533719 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.042 local terms energy: -169.477038 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -578.180361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257811 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.002 local terms energy: -161.472633 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -567.390986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.390986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842303 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.047 local terms energy: -151.539472 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -565.901095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998201 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.001 local terms energy: -150.355182 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -554.107403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475440 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.006 local terms energy: -154.349242 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.061 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: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -564.798480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588691 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.042 local terms energy: -161.831908 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -52.132 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -528.611490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.611490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.224462 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.135 local terms energy: -142.711955 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -48.202 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -519.720891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.720891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.707054 (E_RNA) where: Base-Base interactions energy: -392.379 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.001 local terms energy: -129.245120 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -479.881886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.881886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.617293 (E_RNA) where: Base-Base interactions energy: -362.692 where: short stacking energy: -136.033 Base-Backbone interact. energy: 0.286 local terms energy: -119.015673 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -518.169488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.985170 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.002 local terms energy: -123.701190 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -601.146806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356893 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -167.843 Base-Backbone interact. energy: 0.202 local terms energy: -171.878043 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -52.214 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -581.754935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209304 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.001 local terms energy: -165.657579 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.040 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -568.619880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151705 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -157.699293 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -50.940 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: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -555.089499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.089499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.579792 (E_RNA) where: Base-Base interactions energy: -398.284 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.030 local terms energy: -157.265664 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.846 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -559.082944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.082944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329916 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.001 local terms energy: -150.476607 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -47.474 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -553.644011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340085 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.006 local terms energy: -157.076186 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.151 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -530.012201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.012201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.275335 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.009 local terms energy: -135.342559 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -47.077 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: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -483.793428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.793428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.689008 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -137.359 Base-Backbone interact. energy: 0.179 local terms energy: -117.679210 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -532.727708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386440 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.002 local terms energy: -138.225508 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -524.056986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.056986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.907664 (E_RNA) where: Base-Base interactions energy: -383.892 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.002 local terms energy: -141.013393 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -49.214 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -585.556468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.196715 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.001 local terms energy: -164.904457 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -48.300 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -584.928785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214029 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.156 local terms energy: -164.799087 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -567.933747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063407 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.010 local terms energy: -151.065969 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -561.824001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.157919 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.002 local terms energy: -153.748694 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -560.225403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783261 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.001 local terms energy: -157.463591 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.856 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -558.277592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707881 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.001 local terms energy: -149.610963 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.303 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -530.780855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198258 (E_RNA) where: Base-Base interactions energy: -394.699 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.064 local terms energy: -136.435327 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -495.139694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.139694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367303 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.602 local terms energy: -133.764751 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -529.980212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915898 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.003 local terms energy: -149.418145 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -47.843 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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -522.753151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.753151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040456 (E_RNA) where: Base-Base interactions energy: -389.386 where: short stacking energy: -152.673 Base-Backbone interact. energy: 3.956 local terms energy: -139.146649 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) out arg RESULTS//1/H32-049b8a0d_01 DONE DONE DONE DONE DONE DONE DONE DONE